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5-(4-nitrophenyl)-1H-pyrazol-3-amine
5-(4-nitrophenyl)-1H-pyrazol-3-amine ID: AN-36647
CAS:78583-83-2
Supplier:AN PharmaTech Co Ltd

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SMILES:[O-][N+](=O)c1ccc(c2[nH]nc(N)c2)cc1	4712717
FORMULA: C9H8N4O2
MASS: 204.1854
EXACT MASS: 204.0647255
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    5.3565     5.0881     0.0000 
   N   4    6.1914     6.0499     1.0000     0.0000 
   N   5    1.0000     1.0001     4.6586     5.5613     0.0000 
   N   6    6.8514     7.1211     2.5876     1.7820     6.4403     0.0000 
   C   7    3.6055     3.6056     1.7821     2.5876     3.0000     3.5201 
   C   8    4.5826     4.5826     1.0001     1.6180     4.0000     2.5876 
   C   9    3.4641     3.0000     2.0886     3.0608     2.6458     4.3155 
   C  10    3.0000     3.4641     2.6767     3.3317     2.6457     3.8542 
   C  11    5.0881     5.3565     1.6181     1.6180     4.6586     1.7819 
   C  12    1.7320     1.7321     3.6779     4.5663     1.0000     5.4573 
   C  13    2.6458     2.0000     3.0883     4.0554     1.7321     5.2267 
   C  14    2.0000     2.6458     3.5129     4.2636     1.7320     4.8529 
   C  15    6.0499     6.1914     1.6181     1.0000     5.5613     1.0000 
   H  16    4.0130     3.3533     1.8744     2.8743     3.1408     4.3267 
   H  17    3.3533     4.0130     2.8379     3.3268     3.1407     3.5518 
   H  18    4.9251     5.3946     2.2160     2.2159     4.6133     1.9762 
   H  19    5.3946     4.9251     0.6200     1.4537     4.6133     3.1609 
   H  20    2.8292     1.7732     3.4493     4.4416     1.8397     5.7277 
   H  21    1.7732     2.8292     4.0544     4.7469     1.8396     5.1674 
   H  22    7.4143     7.6070     2.8491     1.9172     6.9645     0.6200 
   H  23    6.8346     7.2537     3.0317     2.3266     6.5101     0.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.7321     0.0000 
   C  10    1.0000     1.7320     1.7321     0.0000 
   C  11    1.7820     1.0000     2.6767     2.0886     0.0000 
   C  12    2.0000     3.0000     1.7321     1.7320     3.6779     0.0000 
   C  13    1.7321     2.6458     1.0000     2.0000     3.5129     1.0001 
   C  14    1.7320     2.6457     2.0000     1.0000     3.0883     1.0000 
   C  15    2.5876     1.6180     3.3317     3.0608     0.9999     4.5663 
   H  16    1.4158     1.8397     0.6200     2.2901     2.8379     2.2901 
   H  17    1.4157     1.8396     2.2901     0.6200     1.8744     2.2900 
   H  18    1.9762     1.4536     2.9537     1.9696     0.6200     3.6729 
   H  19    1.9763     1.4537     1.9696     2.9537     2.2160     3.6729 
   H  20    2.2901     3.1408     1.4158     2.6200     4.0544     1.4158 
   H  21    2.2900     3.1407     2.6200     1.4158     3.4493     1.4157 
   H  22    4.0024     3.0316     4.7309     4.4143     2.3266     5.9729 
   H  23    3.6991     2.8490     4.5737     3.8748     1.9171     5.5511 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    4.2636     4.0553     0.0000 
   H  16    1.4158     2.6200     3.3268     0.0000 
   H  17    2.6200     1.4158     2.8743     2.8059     0.0000 
   H  18    3.6765     2.9448     1.4536     3.2195     1.5862     0.0000 
   H  19    2.9448     3.6765     2.2160     1.5862     3.2195     2.7973 
   H  20    0.6200     2.2901     4.7469     1.6200     3.2400     4.2578 
   H  21    2.2901     0.6200     4.4415     3.2400     1.6200     3.2062 
   H  22    5.6753     5.4143     1.4158     4.6750     4.1432     2.5802 
   H  23    5.4300     4.8559     1.4158     4.6602     3.4861     1.9114 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.2062     0.0000 
   H  21    4.2578     2.8059     0.0000 
   H  22    3.3664     6.1464     5.7522     0.0000 
   H  23    3.6317     5.9661     5.1019     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.5760392981
   O   2    0.0414409367
   N   3   -0.2752038556
   N   4   -0.1586682957
   N   5    0.0795922369
   N   6   -0.3417240979
   C   7    0.0002653156
   C   8    0.0675855311
   C   9   -0.0461773635
   C  10   -0.0461773635
   C  11    0.0049451492
   C  12    0.2731857452
   C  13    0.0162045606
   C  14    0.0162045606
   C  15    0.1384226329
   H  16    0.0626181418
   H  17    0.0626181418
   H  18    0.0673558040
   H  19    0.1889662875
   H  20    0.0685357278
   H  21    0.0685357278
   H  22    0.1437568874
   H  23    0.1437568874


BOND ANGLES
   4    3    8  Nar  Nar  Car    107.992
   4    3   19  Nar  Nar   HC    126.008
   8    3   19  Car  Nar   HC    126.000
   3    4   15  Nar  Nar  Car    108.006
   1    5    2   O-  Ntr   O2    120.001
   1    5   12   O-  Ntr  Car    120.001
   2    5   12   O2  Ntr  Car    119.998
  15    6   22  Car  Npl   HC    119.997
  15    6   23  Car  Npl   HC    120.002
  22    6   23   HC  Npl   HC    120.001
   8    7    9  Car  Car  Car    119.998
   8    7   10  Car  Car  Car    120.001
   9    7   10  Car  Car  Car    120.001
   3    8    7  Nar  Car  Car    125.998
   3    8   11  Nar  Car  Car    108.001
   7    8   11  Car  Car  Car    126.001
   7    9   13  Car  Car  Car    119.998
   7    9   16  Car  Car   HC    120.000
  13    9   16  Car  Car   HC    120.002
   7   10   14  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    119.998
  14   10   17  Car  Car   HC    120.002
   8   11   15  Car  Car  Car    108.001
   8   11   18  Car  Car   HC    125.996
  15   11   18  Car  Car   HC    126.002
   5   12   13  Ntr  Car  Car    119.998
   5   12   14  Ntr  Car  Car    120.001
  13   12   14  Car  Car  Car    120.001
   9   13   12  Car  Car  Car    119.998
   9   13   20  Car  Car   HC    120.002
  12   13   20  Car  Car   HC    120.000
  10   14   12  Car  Car  Car    120.001
  10   14   21  Car  Car   HC    120.002
  12   14   21  Car  Car   HC    119.998
   4   15    6  Nar  Car  Npl    126.001
   4   15   11  Nar  Car  Car    108.000
   6   15   11  Npl  Car  Car    125.999


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