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3-Amino-4-pyrazolecarboxamide/3-Amino-4-carbamoylpyrazole Hemisulfate
3-Amino-4-pyrazolecarboxamide/3-Amino-4-carbamoylpyrazole Hemisulfate ID: API-9482
CAS:27511-79-1
Supplier:APIchem

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SMILES:S(=O)(=O)(O)O.O=C(N)c1c([nH]nc1)N.O=C(N)c1c([nH]nc1)N	ChemMol.com
FORMULA: C8H14N8O6S
MASS: 350.3118
EXACT MASS: 350.0757012
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    5.3364     0.0000 
   O   3    5.8989     5.4168     0.0000 
   O   4    1.0000     5.6559     5.2570     0.0000 
   O   5    1.0001     5.1927     6.6302     2.0000     0.0000 
   O   6    1.0000     4.3709     5.2229     1.4142     1.4142     0.0000 
   O   7    1.0000     6.3127     6.6571     1.4142     1.4143     2.0000 
   N   8    5.9868     3.0609     8.2621     6.7234     5.3366     5.3172 
   N   9    3.5514     3.0266     3.0609     3.3617     3.9904     2.6261 
   N  10    4.3368     2.2041     3.3318     4.2790     4.6158     3.3563 
   N  11    6.9334     3.3318     8.7194     7.6320     6.3163     6.2190 
   N  12    3.9172     4.7641     1.9908     3.2719     4.6886     3.3023 
   N  13    4.4309     1.9908     6.6268     5.0663     3.9493     3.6525 
   N  14    6.7474     4.6786     1.7320     6.3068     7.2993     5.9029 
   N  15    7.0469     1.7320     6.5417     7.3878     6.8364     6.0928 
   C  16    6.1387     1.7320     7.1459     6.6814     5.7205     5.2866 
   C  17    5.0281     3.6905     1.7320     4.6438     5.5676     4.1713 
   C  18    5.4242     2.0886     7.2687     6.0659     4.9038     4.6522 
   C  19    4.0759     3.8178     2.0886     3.6486     4.6812     3.2692 
   C  20    7.0150     2.6767     8.0870     7.6092     6.5207     6.2028 
   C  21    5.1612     2.7594     2.6767     4.9652     5.5337     4.2138 
   C  22    6.1324     1.0000     6.3298     6.5373     5.8716     5.2018 
   C  23    5.8483     4.5407     1.0000     5.3534     6.4611     5.0505 
   H  24    5.7378     2.7091     2.9538     5.5738     6.0644     4.7757 
   H  25    7.5715     2.9537     8.2942     8.1331     7.1069     6.7350 
   H  26    2.9452     3.1643     3.5405     2.8253     3.3712     2.0079 
   H  27    5.8496     3.5405     8.5873     6.6483     5.1220     5.2652 
   H  28    3.3825     4.9425     2.5783     2.6807     4.2068     2.8604 
   H  29    4.4553     5.2334     1.5559     3.7414     5.2632     3.8927 
   H  30    4.0843     2.5784     6.8958     4.8063     3.5018     3.4013 
   H  31    4.2312     1.5560     6.0115     4.7672     3.8834     3.3695 
   H  32    7.2583     5.2776     1.8396     6.7674     7.8465     6.4417 
   H  33    6.8399     4.2550     2.2901     6.4834     7.3167     5.9474 
   H  34    7.1579     1.8396     6.1319     7.4179     7.0318     6.1802 
   H  35    7.5461     2.2900     7.1461     7.9289     7.2813     6.6089 
   H  36    1.4158     4.6498     6.5513     2.3716     0.6200     1.3894 
   H  37    1.4157     6.2723     5.5394     0.6200     2.3716     2.0194 

              O   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    6.7388     0.0000 
   N   9    4.5087     5.4168     0.0000 
   N  10    5.3245     4.9303     1.0000     0.0000 
   N  11    7.7116     1.0000     6.0313     5.4168     0.0000 
   N  12    4.6672     7.1735     1.7820     2.5876     7.8112     0.0000 
   N  13    5.2844     1.7820     3.6846     3.3259     2.5876     5.4168 
   N  14    7.6296     7.7162     3.3317     3.0608     7.9902     3.1718 
   N  15    8.0122     3.3318     4.6200     3.6848     3.0608     6.2646 
   C  16    7.0298     1.6181     4.5970     3.8855     1.6180     6.3743 
   C  17    5.9298     6.5413     1.6181     1.6180     6.9874     1.7821 
   C  18    6.2610     1.0000     4.4632     3.9375     1.6180     6.2340 
   C  19    4.9536     6.3847     1.0000     1.6180     6.9582     1.0000 
   C  20    7.8705     1.6181     5.5949     4.8631     1.0000     7.3703 
   C  21    6.1253     5.7112     1.6181     1.0000     6.0856     2.5876 
   C  22    7.0820     2.5877     4.0264     3.1903     2.5876     5.7612 
   C  23    6.7005     7.4742     2.5877     2.5876     7.8675     2.1756 
   H  24    6.7109     5.7512     2.2161     1.4538     6.0260     3.1610 
   H  25    8.4437     2.2160     5.9523     5.1573     1.4538     7.7105 
   H  26    3.9136     5.2357     0.6200     1.4537     5.9309     1.9763 
   H  27    6.5355     0.6200     5.6604     5.2664     1.4537     7.3827 
   H  28    4.0867     7.1420     1.9172     2.8491     7.8411     0.6199 
   H  29    5.1523     7.7415     2.3266     3.0317     8.3512     0.6200 
   H  30    4.8780     1.9172     3.8767     3.6655     2.8491     5.5389 
   H  31    5.1433     2.3266     3.0951     2.7062     3.0316     4.8469 
   H  32    8.1161     8.3230     3.9055     3.6771     8.5776     3.5567 
   H  33    7.7587     7.3130     3.3269     2.8744     7.5304     3.4875 
   H  34    8.1411     3.9055     4.4630     3.4860     3.6771     6.0214 
   H  35    8.4976     3.3268     5.2288     4.3012     2.8743     6.8830 
   H  36    2.0195     4.7212     3.7468     4.2646     5.6985     4.6707 
   H  37    1.3894     7.3077     3.8980     4.8411     8.2267     3.5892 

              N  13      N  14      N  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    6.2896     0.0000 
   N  15    3.1718     5.4168     0.0000 
   C  16    1.7821     6.3727     1.7320     0.0000 
   C  17    4.9401     1.7320     4.9063     5.4168     0.0000 
   C  18    1.0000     6.7218     2.6767     1.0000     5.5452     0.0000 
   C  19    4.6714     2.6767     5.2754     5.4713     1.0000     5.4168 
   C  20    2.5876     7.2211     2.0885     1.0000     6.3650     1.6180 
   C  21    4.2136     2.0885     3.9068     4.4913     1.0000     4.7113 
   C  22    2.1756     5.4419     0.9999     1.0000     4.6200     1.7820 
   C  23    5.9127     1.0000     5.5740     6.2721     1.0000     6.4747 
   H  24    4.3835     1.9696     3.5980     4.4102     1.4538     4.7596 
   H  25    3.1609     7.3140     1.9696     1.4537     6.5924     2.2160 
   H  26    3.4630     3.9407     4.8434     4.5946     2.2160     4.3267 
   H  27    1.9763     8.1414     3.9407     2.2160     6.8844     1.4537 
   H  28    5.3642     3.7868     6.5248     6.4743     2.3266     6.2382 
   H  29    5.9967     2.9940     6.6621     6.8822     1.9172     6.7897 
   H  30    0.6200     6.6927     3.7869     2.3267     5.2531     1.4158 
   H  31    0.6199     5.6771     2.9940     1.9172     4.3210     1.4158 
   H  32    6.9085     0.6201     5.9418     6.9595     2.2900     7.3304 
   H  33    5.9692     0.6200     4.8679     5.9133     1.8397     6.3280 
   H  34    3.5567     4.9140     0.6200     2.2900     4.5539     3.1840 
   H  35    3.4874     5.9795     0.6200     1.8396     5.5214     2.8378 
   H  36    3.3354     7.0784     6.2655     5.1106     5.3568     4.2852 
   H  37    5.6699     6.7052     8.0043     7.2976     5.0869     6.6699 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.4594     0.0000 
   C  21    1.6180     5.4168     0.0000 
   C  22    4.8077     1.7820     3.6537     0.0000 
   C  23    1.7820     7.1893     1.7820     5.4168     0.0000 
   H  24    2.2161     5.2812     0.6201     3.4993     1.9764     0.0000 
   H  25    6.7713     0.6200     5.6179     1.9763     7.3655     5.4168 
   H  26    1.4537     5.5930     2.2160     4.1466     3.1610     2.7974 
   H  27    6.6476     2.2160     6.1012     3.1610     7.8405     6.1891 
   H  28    1.4158     7.4743     3.0317     5.9419     2.7929     3.6318 
   H  29    1.4158     7.8726     2.8491     6.2219     2.0050     3.3664 
   H  30    4.8764     3.0318     4.6046     2.7930     6.2434     4.8338 
   H  31    4.0734     2.8491     3.5975     2.0051     5.2927     3.7845 
   H  32    3.1840     7.7908     2.7084     6.0164     1.4157     2.5720 
   H  33    2.8379     6.7280     1.8744     4.9588     1.4158     1.5862 
   H  34    5.0224     2.7084     3.5579     1.4157     5.1474     3.1785 
   H  35    5.8947     1.8743     4.5215     1.4157     6.1728     4.1966 
   H  36    4.5313     5.9025     5.2197     5.2914     6.2907     5.7182 
   H  37    4.0868     8.2212     5.4807     7.1569     5.7306     6.0955 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    6.0025     0.0000 
   H  27    2.7974     5.4168     0.0000 
   H  28    7.8548     1.9115     7.3007     0.0000 
   H  29    8.1870     2.5803     7.9680     1.0738     0.0000 
   H  30    3.6317     3.5627     1.9115     5.4169     6.1386     0.0000 
   H  31    3.3664     2.9173     2.5802     4.8280     5.4169     1.0738 
   H  32    7.8619     4.5060     8.7542     4.1767     3.2866     7.3127 
   H  33    6.7899     3.9468     7.7655     4.0841     3.4030     6.4111 
   H  34    2.5719     4.7598     4.5060     6.3324     6.3752     4.1768 
   H  35    1.5862     5.4347     3.9467     7.1373     7.2821     4.0841 
   H  36    6.4904     3.1408     4.5200     4.2478     5.2698     2.8819 
   H  37    8.7486     3.3900     7.2120     2.9746     3.9921     5.3913 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    6.2965     0.0000 
   H  33    5.3681     1.0739     0.0000 
   H  34    3.2867     5.4168     4.3460     0.0000 
   H  35    3.4030     6.4887     5.4168     1.0739     0.0000 
   H  36    3.2934     7.6467     7.0466     6.4844     6.6960     0.0000 
   H  37    5.3823     7.1346     6.9226     8.0270     8.5474     2.8315 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   S   1    0.2050592327
   O   2   -0.2702446228
   O   3   -0.2702446228
   O   4   -0.2312186882
   O   5   -0.2312186882
   O   6   -0.1182520766
   O   7   -0.1182520766
   N   8   -0.2637521785
   N   9   -0.2637521785
   N  10   -0.1799309049
   N  11   -0.1799309049
   N  12   -0.3429014674
   N  13   -0.3429014674
   N  14   -0.3252100115
   N  15   -0.3252100115
   C  16    0.0949998434
   C  17    0.0949998434
   C  18    0.1237242740
   C  19    0.1237242740
   C  20    0.0631690012
   C  21    0.0631690012
   C  22    0.2463570651
   C  23    0.2463570651
   H  24    0.0855940067
   H  25    0.0855940067
   H  26    0.1902569737
   H  27    0.1902569737
   H  28    0.1437112211
   H  29    0.1437112211
   H  30    0.1437112211
   H  31    0.1437112211
   H  32    0.1452577894
   H  33    0.1452577894
   H  34    0.1452577894
   H  35    0.1452577894
   H  36    0.2469411485
   H  37    0.2469411485


BOND ANGLES
   4    1    5   O3  So2   O3    179.974
   4    1    6   O3  So2   O2     90.000
   4    1    7   O3  So2   O2     90.000
   5    1    6   O3  So2   O2     89.997
   5    1    7   O3  So2   O2     90.003
   6    1    7   O2  So2   O2    179.974
   1    4   37  So2   O3   HO    119.998
   1    5   36  So2   O3   HO    120.000
  11    8   18  Nar  Nar  Car    107.997
  11    8   27  Nar  Nar   HC    126.001
  18    8   27  Car  Nar   HC    126.001
  10    9   19  Nar  Nar  Car    107.997
  10    9   26  Nar  Nar   HC    126.001
  19    9   26  Car  Nar   HC    126.001
   9   10   21  Nar  Nar  Car    108.003
   8   11   20  Nar  Nar  Car    108.003
  19   12   28  Car  Npl   HC    119.999
  19   12   29  Car  Npl   HC    119.996
  28   12   29   HC  Npl   HC    120.005
  18   13   30  Car  Npl   HC    119.997
  18   13   31  Car  Npl   HC    120.003
  30   13   31   HC  Npl   HC    120.000
  23   14   32   C2  Nam   HC    119.991
  23   14   33   C2  Nam   HC    120.013
  32   14   33   HC  Nam   HC    119.996
  22   15   34   C2  Nam   HC    120.003
  22   15   35   C2  Nam   HC    119.998
  34   15   35   HC  Nam   HC    119.998
  18   16   20  Car  Car  Car    107.998
  18   16   22  Car  Car   C2    126.000
  20   16   22  Car  Car   C2    126.001
  19   17   21  Car  Car  Car    107.998
  19   17   23  Car  Car   C2    126.000
  21   17   23  Car  Car   C2    126.001
   8   18   13  Nar  Car  Npl    126.000
   8   18   16  Nar  Car  Car    108.003
  13   18   16  Npl  Car  Car    125.997
   9   19   12  Nar  Car  Npl    126.000
   9   19   17  Nar  Car  Car    108.003
  12   19   17  Npl  Car  Car    125.997
  11   20   16  Nar  Car  Car    107.998
  11   20   25  Nar  Car   HC    126.004
  16   20   25  Car  Car   HC    125.997
  10   21   17  Nar  Car  Car    107.998
  10   21   24  Nar  Car   HC    125.997
  17   21   24  Car  Car   HC    126.005
   2   22   15   O2   C2  Nam    119.998
   2   22   16   O2   C2  Car    120.003
  15   22   16  Nam   C2  Car    120.000
   3   23   14   O2   C2  Nam    120.003
   3   23   17   O2   C2  Car    120.003
  14   23   17  Nam   C2  Car    119.994


TORSION ANGLES
   5    1    4   37    179.974
   6    1    4   37    179.974
   7    1    4   37      0.026
   4    1    5   36      0.026
   6    1    5   36      0.026
   7    1    5   36    179.974
  18    8   11   20      0.026
  27    8   11   20    179.974
  11    8   18   13    179.974
  11    8   18   16      0.026
  27    8   18   13      0.026
  27    8   18   16    179.974
  19    9   10   21      0.026
  26    9   10   21    179.974
  10    9   19   12    179.974
  10    9   19   17      0.026
  26    9   19   12      0.026
  26    9   19   17    179.974
   9   10   21   17      0.026
   9   10   21   24    179.974
   8   11   20   16      0.026
   8   11   20   25    179.974
  28   12   19    9      0.026
  28   12   19   17    179.974
  29   12   19    9    179.974
  29   12   19   17      0.026
  30   13   18    8      0.026
  30   13   18   16    179.974
  31   13   18    8    179.974
  31   13   18   16      0.026
  32   14   23    3      0.026
  32   14   23   17    179.974
  33   14   23    3    179.974
  33   14   23   17      0.026
  34   15   22    2      0.026
  34   15   22   16    179.974
  35   15   22    2    179.974
  35   15   22   16      0.026
  20   16   18    8      0.026
  20   16   18   13    179.974
  22   16   18    8    179.974
  22   16   18   13      0.026
  18   16   20   11      0.026
  18   16   20   25    179.974
  22   16   20   11    179.974
  22   16   20   25      0.026
  18   16   22    2      0.026
  18   16   22   15    179.974
  20   16   22    2    179.974
  20   16   22   15      0.026
  21   17   19    9      0.026
  21   17   19   12    179.974
  23   17   19    9    179.974
  23   17   19   12      0.026
  19   17   21   10      0.026
  19   17   21   24    179.974
  23   17   21   10    179.974
  23   17   21   24      0.026
  19   17   23    3      0.026
  19   17   23   14    179.974
  21   17   23    3    179.974
  21   17   23   14      0.026