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3,5-Dimethylpyrazole-1-carboxamide
3,5-Dimethylpyrazole-1-carboxamide ID: API-42906
CAS:934-48-5
Supplier:APIchem

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SMILES:O=C(n1nc(cc1C)C)N	ChemMol.com
FORMULA: C6H9N3O
MASS: 139.1552
EXACT MASS: 139.0745619
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7320     0.0000 
   N   3    2.6767     1.0001     0.0000 
   N   4    1.7321     1.7321     2.0886     0.0000 
   C   5    2.0886     1.0000     1.6181     2.6767     0.0000 
   C   6    3.3317     1.6180     1.0000     3.0608     1.6180     0.0000 
   C   7    3.0608     1.6180     1.6181     3.3317     0.9999     1.0000 
   C   8    1.9907     1.7819     2.5876     3.1718     1.0000     2.5876 
   C   9    4.3154     2.5876     1.7819     3.8542     2.5876     1.0000 
   C  10    1.0000     1.0000     1.7821     1.0001     1.7820     2.5876 
   H  11    3.5404     2.2159     2.2160     3.9407     1.4537     1.4537 
   H  12    1.3811     1.5989     2.5417     2.7094     1.1766     2.7748 
   H  13    2.1726     2.3513     3.1982     3.5861     1.6200     3.1982 
   H  14    2.6053     2.1361     2.7749     3.6809     1.1766     2.5416 
   H  15    4.4556     2.7749     2.1362     4.2216     2.5417     1.1767 
   H  16    4.9286     3.1981     2.3513     4.3887     3.1981     1.6200 
   H  17    4.2618     2.5417     1.5989     3.5577     2.7749     1.1766 
   H  18    1.8397     2.2901     2.7084     0.6200     3.1840     3.6771 
   H  19    2.2901     1.8397     1.8744     0.6200     2.8379     2.8743 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7820     0.0000 
   C   9    1.7820     3.5201     0.0000 
   C  10    2.5876     2.1755     3.5201     0.0000 
   H  11    0.6200     1.9763     1.9763     3.1609     0.0000 
   H  12    2.1361     0.6200     3.7582     1.7131     2.4544     0.0000 
   H  13    2.3513     0.6200     4.1143     2.5890     2.4539     0.8768 
   H  14    1.5989     0.6200     3.3803     2.7018     1.5986     1.2400 
   H  15    1.5990     3.3804     0.6201     3.7583     1.5987     3.7124 
   H  16    2.3513     4.1142     0.6200     4.1142     2.4538     4.3717 
   H  17    2.1362     3.7583     0.6200     3.3804     2.4545     3.9033 
   H  18    3.9055     3.5567     4.4733     1.4158     4.5059     3.0331 
   H  19    3.3268     3.4874     3.5518     1.4158     3.9467     3.0987 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8769     0.0000 
   H  15    3.9384     3.1369     0.0000 
   H  16    4.6994     3.9383     0.8768     0.0000 
   H  17    4.3718     3.7124     1.2400     0.8768     0.0000 
   H  18    3.9003     4.1073     4.8404     5.0038     4.1667     0.0000 
   H  19    3.9641     3.9358     3.9869     4.0397     3.1789     1.0739 

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



ATOMIC CHARGES
   O   1   -0.2479442871
   N   2   -0.1883835679
   N   3   -0.1678053134
   N   4   -0.3096617081
   C   5    0.0465615770
   C   6    0.0607529392
   C   7   -0.0177575558
   C   8   -0.0220811790
   C   9   -0.0205954539
   C  10    0.3323953810
   H  11    0.0653760625
   H  12    0.0292521139
   H  13    0.0292521139
   H  14    0.0292521139
   H  15    0.0293051417
   H  16    0.0293051417
   H  17    0.0293051417
   H  18    0.1467356693
   H  19    0.1467356693


BOND ANGLES
   3    2    5  Nar  Nar  Car    108.001
   3    2   10  Nar  Nar   C2    125.998
   5    2   10  Car  Nar   C2    126.001
   2    3    6  Nar  Nar  Car    107.992
  10    4   18   C2  Nam   HC    119.998
  10    4   19   C2  Nam   HC    120.000
  18    4   19   HC  Nam   HC    120.002
   2    5    7  Nar  Car  Car    108.001
   2    5    8  Nar  Car   C3    125.993
   7    5    8  Car  Car   C3    126.006
   3    6    7  Nar  Car  Car    108.006
   3    6    9  Nar  Car   C3    125.993
   7    6    9  Car  Car   C3    126.001
   5    7    6  Car  Car  Car    108.000
   5    7   11  Car  Car   HC    126.002
   6    7   11  Car  Car   HC    125.997
   5    8   12  Car   C3   HC     90.003
   5    8   13  Car   C3   HC    179.974
   5    8   14  Car   C3   HC     89.994
  12    8   13   HC   C3   HC     90.003
  12    8   14   HC   C3   HC    179.974
  13    8   14   HC   C3   HC     90.000
   6    9   15  Car   C3   HC     90.004
   6    9   16  Car   C3   HC    179.974
   6    9   17  Car   C3   HC     90.004
  15    9   16   HC   C3   HC     89.993
  15    9   17   HC   C3   HC    179.974
  16    9   17   HC   C3   HC     90.000
   1   10    2   O2   C2  Nar    120.001
   1   10    4   O2   C2  Nam    120.001
   2   10    4  Nar   C2  Nam    119.998


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