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ethyl 5-isopropyl-1H-pyrazole-3-carboxylate
ethyl 5-isopropyl-1H-pyrazole-3-carboxylate ID: AN-3289
CAS:78208-72-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)c1n[nH]c(C(C)C)c1)CC	6422484
FORMULA: C9H14N2O2
MASS: 182.2197
EXACT MASS: 182.1055277
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    3.0608     3.3317     0.0000 
   N   4    2.0885     2.6767     1.0000     0.0000 
   C   5    4.3155     3.8542     1.7820     2.5876     0.0000 
   C   6    3.3317     3.0608     1.0000     1.6180     1.0000     0.0000 
   C   7    4.7650     3.9359     2.6767     3.3317     0.9999     1.7320 
   C   8    5.0064     4.7650     2.0886     3.0608     1.0000     1.7321 
   C   9    2.6767     2.0886     1.6180     1.6180     1.7820     0.9999 
   C  10    1.7320     1.7321     1.6180     0.9999     2.5876     1.6180 
   C  11    1.0000     1.0001     2.5876     1.7819     3.5201     2.5876 
   C  12    1.0000     2.0001     4.0554     3.0883     5.2268     4.2636 
   C  13    1.7320     3.0000     4.7031     3.7046     6.0457     5.0579 
   H  14    4.9286     4.3887     2.3513     3.1981     0.6200     1.6200 
   H  15    5.2998     4.5443     2.9585     3.7285     1.1766     2.1115 
   H  16    5.1226     4.1099     3.2622     3.8518     1.6199     2.2901 
   H  17    4.2534     3.3320     2.5190     3.0114     1.1765     1.5201 
   H  18    4.6147     4.5714     1.5937     2.5917     1.1766     1.5201 
   H  19    5.4829     5.3457     2.4702     3.4684     1.6200     2.2901 
   H  20    5.4408     5.0280     2.6369     3.5762     1.1766     2.1115 
   H  21    2.9537     1.9695     2.2159     2.2159     1.9762     1.4537 
   H  22    3.5404     3.9407     0.6200     1.4537     1.9763     1.4537 
   H  23    1.0812     1.4332     3.9387     3.0310     4.9268     4.0030 
   H  24    1.5968     2.1944     4.6240     3.6736     5.7030     4.7633 
   H  25    2.1115     3.0634     5.1588     4.1700     6.3976     5.4275 
   H  26    2.2901     3.6200     5.1614     4.1622     6.5787     5.5837 
   H  27    1.5200     3.0634     4.2887     3.2906     5.7394     4.7410 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0885     2.6767     0.0000 
   C  10    3.0608     3.3318     1.0000     0.0000 
   C  11    3.8542     4.3155     1.7820     1.0000     0.0000 
   C  12    5.5849     5.9655     3.5129     2.6458     1.7320     0.0000 
   C  13    6.4839     6.7103     4.3965     3.4641     2.6457     1.0000 
   H  14    0.8743     0.8743     2.3513     3.1981     4.1142     5.8301 
   H  15    0.6201     1.5200     2.6369     3.5762     4.4169     6.1488 
   H  16    0.6200     2.2900     2.4703     3.4685     4.1698     5.8820 
   H  17    0.6199     2.1114     1.5937     2.5917     3.3122     5.0344 
   H  18    2.1114     0.6199     2.5190     3.0114     4.0109     5.5959 
   H  19    2.2900     0.6199     3.2622     3.8517     4.8468     6.4589 
   H  20    1.5201     0.6199     2.9584     3.7284     4.6828     6.3741 
   H  21    1.9696     2.9537     0.6200     1.4537     1.9763     3.6765 
   H  22    2.9537     1.9696     2.2159     2.2159     3.1609     4.5404 
   H  23    5.1917     5.7307     3.1645     2.4059     1.4156     0.6200 
   H  24    5.9877     6.4830     3.9512     3.1512     2.1829     0.6200 
   H  25    6.7595     7.1162     4.6894     3.8121     2.9083     1.1766 
   H  26    7.0550     7.2032     4.9666     4.0130     3.2379     1.6200 
   H  27    6.2578     6.3392     4.1757     3.1995     2.5121     1.1766 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    6.6599     0.0000 
   H  15    7.0276     0.6950     0.0000 
   H  16    6.8155     1.4157     0.8768     0.0000 
   H  17    5.9553     1.3470     1.2400     0.8768     0.0000 
   H  18    6.2866     1.3470     2.0379     2.7144     2.3520     0.0000 
   H  19    7.1616     1.4158     1.9720     2.8058     2.7144     0.8767 
   H  20    7.1627     0.6950     1.1120     1.9721     2.0379     1.2399 
   H  21    4.6190     2.4538     2.5750     2.2063     1.3774     2.9115 
   H  22    5.1145     2.4538     3.1211     3.5660     2.9115     1.3774 
   H  23    1.5968     5.5128     5.7757     5.4425     4.6173     5.4142 
   H  24    1.0812     6.2948     6.5697     6.2387     5.4144     6.1402 
   H  25    0.6200     7.0033     7.3252     7.0462     6.2044     6.7241 
   H  26    0.6200     7.1962     7.5875     7.4030     6.5380     6.7539 
   H  27    0.6200     6.3586     6.7738     6.6349     5.7625     5.8820 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8767     0.0000 
   H  21    3.5660     3.1210     0.0000 
   H  22    2.2062     2.5749     2.7973     0.0000 
   H  23    6.2576     6.0941     3.2422     4.4744     0.0000 
   H  24    6.9947     6.8648     4.0392     5.1273     0.7971     0.0000 
   H  25    7.5937     7.5389     4.8400     5.6051     1.6344     0.8924 
   H  26    7.6306     7.6763     5.2141     5.5317     2.2128     1.6309 
   H  27    6.7587     6.8221     4.4737     4.6549     1.7880     1.5200 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4603423716
   O   2   -0.2431676717
   N   3   -0.2805596692
   N   4   -0.1670059714
   C   5   -0.0048290101
   C   6    0.0394166566
   C   7   -0.0572440439
   C   8   -0.0572440439
   C   9   -0.0066273384
   C  10    0.1692273680
   C  11    0.3594692391
   C  12    0.0900353131
   C  13   -0.0305769405
   H  14    0.0358288510
   H  15    0.0235914844
   H  16    0.0235914844
   H  17    0.0235914844
   H  18    0.0235914844
   H  19    0.0235914844
   H  20    0.0235914844
   H  21    0.0659402333
   H  22    0.1885354005
   H  23    0.0694569071
   H  24    0.0694569071
   H  25    0.0262270929
   H  26    0.0262270929
   H  27    0.0262270929


BOND ANGLES
  11    1   12   C2   O3   C3    120.003
   4    3    6  Nar  Nar  Car    107.997
   4    3   22  Nar  Nar   HC    126.001
   6    3   22  Car  Nar   HC    126.001
   3    4   10  Nar  Nar  Car    108.001
   6    5    7  Car   C3   C3    120.001
   6    5    8  Car   C3   C3    119.997
   6    5   14  Car   C3   HC    179.974
   7    5    8   C3   C3   C3    120.002
   7    5   14   C3   C3   HC     60.003
   8    5   14   C3   C3   HC     59.999
   3    6    5  Nar  Car   C3    126.000
   3    6    9  Nar  Car  Car    108.001
   5    6    9   C3  Car  Car    125.998
   5    7   15   C3   C3   HC     89.999
   5    7   16   C3   C3   HC    179.974
   5    7   17   C3   C3   HC     90.002
  15    7   16   HC   C3   HC     89.993
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     90.006
   5    8   18   C3   C3   HC     90.002
   5    8   19   C3   C3   HC    179.974
   5    8   20   C3   C3   HC     89.998
  18    8   19   HC   C3   HC     90.000
  18    8   20   HC   C3   HC    179.974
  19    8   20   HC   C3   HC     90.000
   6    9   10  Car  Car  Car    108.000
   6    9   21  Car  Car   HC    126.002
  10    9   21  Car  Car   HC    125.997
   4   10    9  Nar  Car  Car    108.000
   4   10   11  Nar  Car   C2    125.999
   9   10   11  Car  Car   C2    126.001
   1   11    2   O3   C2   O2    120.001
   1   11   10   O3   C2  Car    120.003
   2   11   10   O2   C2  Car    119.997
   1   12   13   O3   C3   C3    120.003
   1   12   23   O3   C3   HC     79.998
   1   12   24   O3   C3   HC    159.999
  13   12   23   C3   C3   HC    160.000
  13   12   24   C3   C3   HC     79.999
  23   12   24   HC   C3   HC     80.001
  12   13   25   C3   C3   HC     90.001
  12   13   26   C3   C3   HC    179.974
  12   13   27   C3   C3   HC     89.999
  25   13   26   HC   C3   HC     90.000
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.000


TORSION ANGLES
  12    1   11    2      0.026
  12    1   11   10    179.974
  11    1   12   13    179.974
  11    1   12   23      0.026
  11    1   12   24      0.026
   6    3    4   10      0.026
  22    3    4   10    179.974
   4    3    6    5    179.974
   4    3    6    9      0.026
  22    3    6    5      0.026
  22    3    6    9    179.974
   3    4   10    9      0.026
   3    4   10   11    179.974
   7    5    6    3    179.974
   7    5    6    9      0.026
   8    5    6    3      0.026
   8    5    6    9    179.974
  14    5    6    3      0.026
  14    5    6    9    179.974
   6    5    7   15    179.974
   6    5    7   16    179.974
   6    5    7   17      0.026
   8    5    7   15      0.026
   8    5    7   16      0.026
   8    5    7   17    179.974
  14    5    7   15      0.026
  14    5    7   16      0.026
  14    5    7   17    179.974
   6    5    8   18      0.026
   6    5    8   19    179.974
   6    5    8   20    179.974
   7    5    8   18    179.974
   7    5    8   19      0.026
   7    5    8   20      0.026
  14    5    8   18    179.974
  14    5    8   19      0.026
  14    5    8   20      0.026
   3    6    9   10      0.026
   3    6    9   21    179.974
   5    6    9   10    179.974
   5    6    9   21      0.026
   6    9   10    4      0.026
   6    9   10   11    179.974
  21    9   10    4    179.974
  21    9   10   11      0.026
   4   10   11    1      0.026
   4   10   11    2    179.974
   9   10   11    1    179.974
   9   10   11    2      0.026
   1   12   13   25    179.974
   1   12   13   26      0.026
   1   12   13   27      0.026
  23   12   13   25      0.026
  23   12   13   26    179.974
  23   12   13   27    179.974
  24   12   13   25      0.026
  24   12   13   26    179.974
  24   12   13   27    179.974