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3-Phenyl-1H-pyrazole
3-Phenyl-1H-pyrazole ID: API-45787
CAS:2458-26-6
Supplier:APIchem

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SMILES:[nH]1nccc1c1ccccc1	ChemMol.com
FORMULA: C9H8N2
MASS: 144.1732
EXACT MASS: 144.0687483
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.0000     0.0000 
   C   3    1.7821     2.5876     0.0000 
   C   4    1.0001     1.6180     1.0000     0.0000 
   C   5    2.6767     3.3317     1.0000     1.7320     0.0000 
   C   6    2.0886     3.0608     1.0001     1.7321     1.7321     0.0000 
   C   7    1.6181     1.6180     1.7820     1.0000     2.0886     2.6767 
   C   8    3.5129     4.2636     1.7320     2.6457     1.0000     2.0000 
   C   9    3.0883     4.0554     1.7321     2.6458     2.0000     1.0000 
   C  10    3.6779     4.5663     2.0000     3.0000     1.7320     1.7321 
   C  11    1.6181     1.0000     2.5876     1.6180     3.0608     3.3317 
   H  12    2.8379     3.3268     1.4157     1.8396     0.6200     2.2901 
   H  13    1.8744     2.8743     1.4158     1.8397     2.2901     0.6200 
   H  14    2.2160     2.2159     1.9762     1.4536     1.9696     2.9537 
   H  15    0.6200     1.4537     1.9763     1.4537     2.9537     1.9696 
   H  16    4.0544     4.7469     2.2900     3.1407     1.4158     2.6200 
   H  17    3.4493     4.4416     2.2901     3.1408     2.6200     1.4158 
   H  18    4.2849     5.1830     2.6200     3.6200     2.2901     2.2901 
   H  19    2.2160     1.4537     3.1609     2.2159     3.5404     3.9407 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0883     0.0000 
   C   9    3.5129     1.7321     0.0000 
   C  10    3.6779     1.0000     1.0001     0.0000 
   C  11    0.9999     4.0553     4.2636     4.5663     0.0000 
   H  12    1.8744     1.4158     2.6200     2.2900     2.8743     0.0000 
   H  13    2.8379     2.6200     1.4158     2.2901     3.3268     2.8059 
   H  14    0.6200     2.9448     3.6765     3.6729     1.4536     1.5862 
   H  15    2.2160     3.6765     2.9448     3.6729     2.2160     3.2195 
   H  16    3.4493     0.6200     2.2901     1.4157     4.4415     1.6200 
   H  17    4.0544     2.2901     0.6200     1.4158     4.7469     3.2400 
   H  18    4.2849     1.4158     1.4158     0.6200     5.1830     2.8059 
   H  19    1.4537     4.5404     4.8590     5.1140     0.6200     3.2750 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.2195     0.0000 
   H  15    1.5862     2.7973     0.0000 
   H  16    3.2400     3.2062     4.2578     0.0000 
   H  17    1.6200     4.2578     3.2062     2.8059     0.0000 
   H  18    2.8059     4.2528     4.2528     1.6199     1.6200     0.0000 
   H  19    3.9467     1.7288     2.7973     4.8802     5.3542     5.7260 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   N   1   -0.2769801410
   N   2   -0.1817742332
   C   3   -0.0002118667
   C   4    0.0657079092
   C   5   -0.0525859294
   C   6   -0.0525859294
   C   7   -0.0165661247
   C   8   -0.0611376243
   C   9   -0.0611376243
   C  10   -0.0617214274
   C  11    0.0497472722
   H  12    0.0624085928
   H  13    0.0624085928
   H  14    0.0654391272
   H  15    0.1889004096
   H  16    0.0617766546
   H  17    0.0617766546
   H  18    0.0617585901
   H  19    0.0847770975


BOND ANGLES
   2    1    4  Nar  Nar  Car    107.992
   2    1   15  Nar  Nar   HC    126.008
   4    1   15  Car  Nar   HC    126.000
   1    2   11  Nar  Nar  Car    108.006
   4    3    5  Car  Car  Car    120.001
   4    3    6  Car  Car  Car    119.998
   5    3    6  Car  Car  Car    120.001
   1    4    3  Nar  Car  Car    125.998
   1    4    7  Nar  Car  Car    108.001
   3    4    7  Car  Car  Car    126.001
   3    5    8  Car  Car  Car    120.001
   3    5   12  Car  Car   HC    119.998
   8    5   12  Car  Car   HC    120.002
   3    6    9  Car  Car  Car    119.998
   3    6   13  Car  Car   HC    120.000
   9    6   13  Car  Car   HC    120.002
   4    7   11  Car  Car  Car    108.001
   4    7   14  Car  Car   HC    125.996
  11    7   14  Car  Car   HC    126.002
   5    8   10  Car  Car  Car    120.001
   5    8   16  Car  Car   HC    120.002
  10    8   16  Car  Car   HC    119.998
   6    9   10  Car  Car  Car    119.998
   6    9   17  Car  Car   HC    120.002
  10    9   17  Car  Car   HC    120.000
   8   10    9  Car  Car  Car    120.001
   8   10   18  Car  Car   HC    120.001
   9   10   18  Car  Car   HC    119.998
   2   11    7  Nar  Car  Car    108.000
   2   11   19  Nar  Car   HC    125.997
   7   11   19  Car  Car   HC    126.002


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