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5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile
5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile ID: API-28971
CAS:103646-82-8
Supplier:APIchem

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SMILES:n1(ncc(c1N)C#N)c1ccc(cc1)C	ChemMol.com
FORMULA: C11H10N4
MASS: 198.2239
EXACT MASS: 198.0905463
INTERATOMIC DISTANCES

              N   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.0000     0.0000 
   N   3    1.7820     2.5876     0.0000 
   N   4    3.5739     3.5739     2.8793     0.0000 
   C   5    1.0000     1.7820     2.1756     4.4818     0.0000 
   C   6    1.0000     1.6180     1.0001     2.7112     1.7820     0.0000 
   C   7    1.7320     2.0886     3.1718     5.3052     1.0000     2.6767 
   C   8    1.7320     2.6767     1.9908     4.7267     1.0000     2.0886 
   C   9    3.0000     3.6779     3.7213     6.3807     2.0000     3.6779 
   C  10    2.6457     3.0883     3.8233     6.2015     1.7320     3.5129 
   C  11    2.6457     3.5129     2.9190     5.7144     1.7320     3.0883 
   C  12    1.6180     1.6180     1.7821     2.0000     2.5876     0.9999 
   C  13    1.6180     0.9999     2.5876     2.7113     2.5876     1.6180 
   C  14    4.0000     4.6586     4.6266     7.3503     3.0000     4.6586 
   C  15    2.5876     2.5876     2.1756     1.0000     3.5201     1.7819 
   H  16    1.8396     1.8744     3.4874     5.3265     1.4157     2.8378 
   H  17    1.8397     2.8379     1.5115     4.3553     1.4158     1.8744 
   H  18    3.1407     3.4493     4.4209     6.7142     2.2900     4.0543 
   H  19    3.1408     4.0544     3.1093     5.9730     2.2901     3.4493 
   H  20    2.2159     1.4537     3.1609     2.7745     3.1609     2.2159 
   H  21    4.0478     4.5917     4.8961     7.5160     3.0634     4.8052 
   H  22    4.6200     5.2703     5.2053     7.9553     3.6200     5.2703 
   H  23    4.0478     4.8052     4.4280     7.2342     3.0634     4.5917 
   H  24    2.3266     3.0316     0.6200     2.5228     2.7929     1.4158 
   H  25    1.9172     2.8491     0.6199     3.4910     2.0051     1.4158 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    1.0000     2.0000     1.0000     0.0000 
   C  11    2.0000     1.0000     1.0000     1.7320     0.0000 
   C  12    3.3317     3.0608     4.5663     4.2636     4.0553     0.0000 
   C  13    3.0608     3.3317     4.5663     4.0553     4.2636     1.0000 
   C  14    2.6457     2.6457     1.0000     1.7320     1.7320     5.5613 
   C  15    4.3154     3.8542     5.4573     5.2267     4.8529     1.0000 
   H  16    0.6200     2.2900     2.2900     1.4158     2.6199     3.3268 
   H  17    2.2901     0.6201     2.2901     2.6200     1.4158     2.8743 
   H  18    1.4158     2.6199     1.4157     0.6200     2.2900     4.7469 
   H  19    2.6200     1.4158     1.4158     2.2901     0.6201     4.4416 
   H  20    3.5404     3.9406     5.1140     4.5404     4.8590     1.4537 
   H  21    2.5121     2.9083     1.1766     1.5200     2.1114     5.6509 
   H  22    3.2380     3.2380     1.6200     2.2901     2.2901     6.1791 
   H  23    2.9083     2.5121     1.1766     2.1114     1.5200     5.5401 
   H  24    3.7868     2.5782     4.3098     4.4416     3.4691     1.9172 
   H  25    2.9940     1.5559     3.2725     3.5084     2.4011     2.3266 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.5613     0.0000 
   C  15    1.7820     6.4403     0.0000 
   H  16    2.8743     3.1407     4.3266     0.0000 
   H  17    3.3268     3.1408     3.5518     2.8059     0.0000 
   H  18    4.4415     1.8396     5.7277     1.6200     3.2400     0.0000 
   H  19    4.7469     1.8397     5.1674     3.2400     1.6200     2.8059 
   H  20    0.6200     6.1019     1.9763     3.2750     3.9467     4.8802 
   H  21    5.5401     0.6200     6.5735     2.9170     3.4625     1.4244 
   H  22    6.1791     0.6200     7.0522     3.7058     3.7058     2.2900 
   H  23    5.6509     0.6200     6.3650     3.4624     2.9171     2.3470 
   H  24    2.8491     5.1925     2.0050     4.0840     2.0535     5.0405 
   H  25    3.0317     4.1297     2.7929     3.4030     0.9898     4.1229 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    5.3542     0.0000 
   H  21    2.3470     6.0453     0.0000 
   H  22    2.2901     6.7163     0.8768     0.0000 
   H  23    1.4245     6.2201     1.2400     0.8768     0.0000 
   H  24    3.5978     3.3664     5.4863     5.7590     4.9591     0.0000 
   H  25    2.5294     3.6317     4.4476     4.6896     3.8854     1.0738 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   N   1   -0.2176447093
   N   2   -0.1717540070
   N   3   -0.3420207181
   N   4   -0.1907082023
   C   5    0.0674583969
   C   6    0.1373048714
   C   7   -0.0359495704
   C   8   -0.0359495704
   C   9   -0.0503182343
   C  10   -0.0568311072
   C  11   -0.0568311072
   C  12    0.1108544727
   C  13    0.0690798345
   C  14   -0.0397071165
   C  15    0.1041813701
   H  16    0.0638793670
   H  17    0.0638793670
   H  18    0.0620842711
   H  19    0.0620842711
   H  20    0.0861625304
   H  21    0.0277532926
   H  22    0.0277532926
   H  23    0.0277532926
   H  24    0.1437428564
   H  25    0.1437428564


BOND ANGLES
   2    1    5  Nar  Nar  Car    126.001
   2    1    6  Nar  Nar  Car    107.997
   5    1    6  Car  Nar  Car    126.001
   1    2   13  Nar  Nar  Car    108.001
   6    3   24  Car  Npl   HC    119.990
   6    3   25  Car  Npl   HC    120.004
  24    3   25   HC  Npl   HC    120.005
   1    5    7  Nar  Car  Car    120.001
   1    5    8  Nar  Car  Car    120.001
   7    5    8  Car  Car  Car    119.999
   1    6    3  Nar  Car  Npl    125.995
   1    6   12  Nar  Car  Car    108.001
   3    6   12  Npl  Car  Car    126.004
   5    7   10  Car  Car  Car    120.001
   5    7   16  Car  Car   HC    119.998
  10    7   16  Car  Car   HC    120.002
   5    8   11  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    120.002
  11    8   17  Car  Car   HC    119.997
  10    9   11  Car  Car  Car    119.999
  10    9   14  Car  Car   C3    120.001
  11    9   14  Car  Car   C3    120.001
   7   10    9  Car  Car  Car    120.001
   7   10   18  Car  Car   HC    120.002
   9   10   18  Car  Car   HC    119.998
   8   11    9  Car  Car  Car    120.001
   8   11   19  Car  Car   HC    119.997
   9   11   19  Car  Car   HC    120.002
   6   12   13  Car  Car  Car    108.000
   6   12   15  Car  Car   C1    125.999
  13   12   15  Car  Car   C1    126.001
   2   13   12  Nar  Car  Car    108.000
   2   13   20  Nar  Car   HC    126.002
  12   13   20  Car  Car   HC    125.997
   9   14   21  Car   C3   HC     90.000
   9   14   22  Car   C3   HC    179.974
   9   14   23  Car   C3   HC     90.000
  21   14   22   HC   C3   HC     90.000
  21   14   23   HC   C3   HC    179.974
  22   14   23   HC   C3   HC     90.000
   4   15   12   N1   C1  Car    179.974


TORSION ANGLES
   5    1    2   13    179.974
   6    1    2   13      0.026
   2    1    5    7      0.026
   2    1    5    8    179.974
   6    1    5    7    179.974
   6    1    5    8      0.026
   2    1    6    3    179.974
   2    1    6   12      0.026
   5    1    6    3      0.026
   5    1    6   12    179.974
   1    2   13   12      0.026
   1    2   13   20    179.974
  24    3    6    1    179.974
  24    3    6   12      0.026
  25    3    6    1      0.026
  25    3    6   12    179.974
   1    5    7   10    179.974
   1    5    7   16      0.026
   8    5    7   10      0.026
   8    5    7   16    179.974
   1    5    8   11    179.974
   1    5    8   17      0.026
   7    5    8   11      0.026
   7    5    8   17    179.974
   1    6   12   13      0.026
   1    6   12   15    179.974
   3    6   12   13    179.974
   3    6   12   15      0.026
   5    7   10    9      0.026
   5    7   10   18    179.974
  16    7   10    9    179.974
  16    7   10   18      0.026
   5    8   11    9      0.026
   5    8   11   19    179.974
  17    8   11    9    179.974
  17    8   11   19      0.026
  11    9   10    7      0.026
  11    9   10   18    179.974
  14    9   10    7    179.974
  14    9   10   18      0.026
  10    9   11    8      0.026
  10    9   11   19    179.974
  14    9   11    8    179.974
  14    9   11   19      0.026
  10    9   14   21      0.026
  10    9   14   22    180.000
  10    9   14   23    179.974
  11    9   14   21    179.974
  11    9   14   22    180.000
  11    9   14   23      0.026
   6   12   13    2      0.026
   6   12   13   20    179.974
  15   12   13    2    179.974
  15   12   13   20      0.026
   6   12   15    4    179.974
  13   12   15    4      0.026