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5-methyl-2-(p-tolyl)-4H-pyrazol-3-one
5-methyl-2-(p-tolyl)-4H-pyrazol-3-one ID: AN-42363
CAS:86-92-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1N(N=C(C1)C)c1ccc(cc1)C	66591
FORMULA: C11H12N2O
MASS: 188.2258
EXACT MASS: 188.0949630
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7820     0.0000 
   N   3    2.5876     1.0000     0.0000 
   C   4    1.7821     1.6180     1.6180     0.0000 
   C   5    2.5876     1.6180     0.9999     1.0000     0.0000 
   C   6    2.1756     1.0000     1.7820     2.5876     2.5876     0.0000 
   C   7    1.0001     1.0000     1.6180     0.9999     1.6180     1.7820 
   C   8    3.1718     1.7320     2.0886     3.3317     3.0608     1.0000 
   C   9    1.9908     1.7320     2.6767     3.0608     3.3317     1.0000 
   C  10    3.7213     3.0000     3.6779     4.5663     4.5663     2.0000 
   C  11    3.5202     2.5876     1.7819     1.7820     1.0000     3.5201 
   C  12    3.8233     2.6457     3.0883     4.2636     4.0553     1.7320 
   C  13    2.9190     2.6457     3.5129     4.0553     4.2636     1.7320 
   C  14    4.6266     4.0000     4.6586     5.5613     5.5613     3.0000 
   H  15    1.5351     2.0013     2.1988     0.6199     1.6116     2.8880 
   H  16    2.2973     2.1989     2.0014     0.6200     1.1202     3.1853 
   H  17    3.4874     1.8397     1.8744     3.3268     2.8743     1.4158 
   H  18    1.5115     1.8397     2.8379     2.8743     3.3268     1.4158 
   H  19    3.3805     2.7749     2.1362     1.5990     1.1767     3.7583 
   H  20    4.1143     3.1981     2.3513     2.3513     1.6200     4.1142 
   H  21    3.7583     2.5417     1.5990     2.1362     1.1766     3.3804 
   H  22    4.4210     3.1408     3.4493     4.7469     4.4416     2.2901 
   H  23    3.1093     3.1408     4.0544     4.4416     4.7469     2.2901 
   H  24    4.8961     4.0478     4.5917     5.6509     5.5401     3.0634 
   H  25    5.2053     4.6200     5.2703     6.1791     6.1791     3.6200 
   H  26    4.4280     4.0478     4.8052     5.5401     5.6509     3.0634 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6767     0.0000 
   C   9    2.0886     1.7320     0.0000 
   C  10    3.6779     1.7320     1.7320     0.0000 
   C  11    2.5876     3.8542     4.3154     5.4573     0.0000 
   C  12    3.5129     1.0000     2.0000     1.0000     4.8529     0.0000 
   C  13    3.0883     2.0000     1.0000     1.0000     5.2267     1.7320 
   C  14    4.6586     2.6457     2.6457     1.0000     6.4403     1.7320 
   H  15    1.1201     3.7316     3.1768     4.7970     2.2972     4.6109 
   H  16    1.6116     3.8801     3.6807     5.1737     1.5351     4.8338 
   H  17    2.8379     0.6201     2.2901     2.2901     3.5518     1.4158 
   H  18    1.8744     2.2901     0.6201     2.2901     4.3267     2.6200 
   H  19    2.5417     4.2216     4.4556     5.7423     0.6201     5.2198 
   H  20    3.1981     4.3887     4.9286     6.0270     0.6200     5.3814 
   H  21    2.7749     3.5577     4.2618     5.2307     0.6200     4.5414 
   H  22    4.0544     1.4158     2.6200     1.4158     5.1674     0.6201 
   H  23    3.4493     2.6200     1.4158     1.4158     5.7277     2.2901 
   H  24    4.8052     2.5121     2.9083     1.1766     6.3650     1.5200 
   H  25    5.2703     3.2380     3.2380     1.6200     7.0522     2.2901 
   H  26    4.5917     2.9083     2.5121     1.1766     6.5735     2.1114 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   H  15    4.1746     5.7747     0.0000 
   H  16    4.6753     6.1708     0.8297     0.0000 
   H  17    2.6200     3.1408     3.8031     3.8172     0.0000 
   H  18    1.4158     3.1408     2.8731     3.4826     2.8060     0.0000 
   H  19    5.4108     6.7378     1.9890     1.1634     3.9869     4.3801 
   H  20    5.8301     7.0017     2.8183     2.0109     4.0397     4.9466 
   H  21    5.1117     6.1909     2.7142     2.0319     3.1789     4.3618 
   H  22    2.2901     1.8397     5.1329     5.2947     1.6200     3.2401 
   H  23    0.6201     1.8397     4.4875     5.0588     3.2401     1.6200 
   H  24    2.1114     0.6200     5.9248     6.2452     2.9171     3.4625 
   H  25    2.2901     0.6200     6.3843     6.7894     3.7058     3.7058 
   H  26    1.5200     0.6200     5.6885     6.1582     3.4625     2.9171 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    5.5824     5.6596     4.7970     0.0000 
   H  23    5.8696     6.3388     5.6508     2.8060     0.0000 
   H  24    6.7124     6.8998     6.0614     1.4245     2.3470     0.0000 
   H  25    7.3557     7.6093     6.7920     2.2901     2.2901     0.8768 
   H  26    6.8198     7.1560     6.3783     2.3470     1.4245     1.2400 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2730909199
   N   2   -0.1605614614
   N   3   -0.1814000212
   C   4    0.0658026193
   C   5    0.0432386467
   C   6    0.0600212607
   C   7    0.2448513585
   C   8   -0.0381366179
   C   9   -0.0381366179
   C  10   -0.0503306434
   C  11   -0.0242847860
   C  12   -0.0570203563
   C  13   -0.0570203563
   C  14   -0.0397072781
   H  15    0.0420162033
   H  16    0.0420162033
   H  17    0.0636795763
   H  18    0.0636795763
   H  19    0.0289892419
   H  20    0.0289892419
   H  21    0.0289892419
   H  22    0.0620780063
   H  23    0.0620780063
   H  24    0.0277532920
   H  25    0.0277532920
   H  26    0.0277532920


BOND ANGLES
   3    2    6   N2  Nam  Car    126.001
   3    2    7   N2  Nam   C2    107.997
   6    2    7  Car  Nam   C2    126.001
   2    3    5  Nam   N2   C2    108.001
   5    4    7   C2   C3   C2    108.000
   5    4   15   C2   C3   HC    167.999
   5    4   16   C2   C3   HC     84.001
   7    4   15   C2   C3   HC     84.000
   7    4   16   C2   C3   HC    167.999
  15    4   16   HC   C3   HC     83.999
   3    5    4   N2   C2   C3    108.000
   3    5   11   N2   C2   C3    125.999
   4    5   11   C3   C2   C3    126.001
   2    6    8  Nam  Car  Car    120.001
   2    6    9  Nam  Car  Car    120.001
   8    6    9  Car  Car  Car    119.999
   1    7    2   O2   C2  Nam    125.995
   1    7    4   O2   C2   C3    126.004
   2    7    4  Nam   C2   C3    108.001
   6    8   12  Car  Car  Car    120.001
   6    8   17  Car  Car   HC    120.002
  12    8   17  Car  Car   HC    119.997
   6    9   13  Car  Car  Car    120.001
   6    9   18  Car  Car   HC    120.002
  13    9   18  Car  Car   HC    119.997
  12   10   13  Car  Car  Car    119.999
  12   10   14  Car  Car   C3    120.001
  13   10   14  Car  Car   C3    120.001
   5   11   19   C2   C3   HC     90.004
   5   11   20   C2   C3   HC    179.974
   5   11   21   C2   C3   HC     90.004
  19   11   20   HC   C3   HC     89.993
  19   11   21   HC   C3   HC    179.974
  20   11   21   HC   C3   HC     90.000
   8   12   10  Car  Car  Car    120.001
   8   12   22  Car  Car   HC    119.997
  10   12   22  Car  Car   HC    120.002
   9   13   10  Car  Car  Car    120.001
   9   13   23  Car  Car   HC    119.997
  10   13   23  Car  Car   HC    120.002
  10   14   24  Car   C3   HC     90.000
  10   14   25  Car   C3   HC    179.974
  10   14   26  Car   C3   HC     90.000
  24   14   25   HC   C3   HC     90.000
  24   14   26   HC   C3   HC    179.974
  25   14   26   HC   C3   HC     90.000


TORSION ANGLES
   6    2    3    5    179.974
   7    2    3    5      0.026
   3    2    6    8      0.026
   3    2    6    9    179.974
   7    2    6    8    179.974
   7    2    6    9      0.026
   3    2    7    1    179.974
   3    2    7    4      0.026
   6    2    7    1      0.026
   6    2    7    4    179.974
   2    3    5    4      0.026
   2    3    5   11    179.974
   7    4    5    3      0.026
   7    4    5   11    179.974
  15    4    5    3    179.974
  15    4    5   11      0.026
  16    4    5    3    179.974
  16    4    5   11      0.026
   5    4    7    1    179.974
   5    4    7    2      0.026
  15    4    7    1      0.026
  15    4    7    2    179.974
  16    4    7    1      0.026
  16    4    7    2    179.974
   3    5   11   19    179.974
   3    5   11   20    179.974
   3    5   11   21      0.026
   4    5   11   19      0.026
   4    5   11   20      0.026
   4    5   11   21    179.974
   2    6    8   12    179.974
   2    6    8   17      0.026
   9    6    8   12      0.026
   9    6    8   17    179.974
   2    6    9   13    179.974
   2    6    9   18      0.026
   8    6    9   13      0.026
   8    6    9   18    179.974
   6    8   12   10      0.026
   6    8   12   22    179.974
  17    8   12   10    179.974
  17    8   12   22      0.026
   6    9   13   10      0.026
   6    9   13   23    179.974
  18    9   13   10    179.974
  18    9   13   23      0.026
  13   10   12    8      0.026
  13   10   12   22    179.974
  14   10   12    8    179.974
  14   10   12   22      0.026
  12   10   13    9      0.026
  12   10   13   23    179.974
  14   10   13    9    179.974
  14   10   13   23      0.026
  12   10   14   24      0.026
  12   10   14   25    180.000
  12   10   14   26    179.974
  13   10   14   24    179.974
  13   10   14   25    180.000
  13   10   14   26      0.026