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5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-pyrazole-3-carboxylic acid
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-pyrazole-3-carboxylic acid ID: AN-14506
CAS:162758-35-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(n2nc(c(c2c2ccc(Cl)cc2)C)C(=O)O)ccc(Cl)c1	1519421
FORMULA: C17H11Cl3N2O2
MASS: 381.6404
EXACT MASS: 379.9886106
INTERATOMIC DISTANCES

             Cl   1     Cl   2     Cl   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    6.3550     0.0000 
  Cl   3    3.4641     5.7023     0.0000 
   O   4    3.2622     7.2933     6.5814     0.0000 
   O   5    4.3891     6.5814     7.2933     1.7321     0.0000 
   N   6    2.0000     4.6586     4.0000     3.0608     3.3317     0.0000 
   N   7    1.8366     5.5614     4.6586     2.0885     2.6767     1.0000 
   C   8    2.9964     4.0000     4.6586     3.3318     3.0608     1.0001 
   C   9    3.3804     4.6586     5.5613     2.6767     2.0886     1.6180 
   C  10    3.7189     3.0000     4.6267     4.3155     3.8542     1.7820 
   C  11    2.8219     5.5614     5.5613     1.7320     1.7321     1.6180 
   C  12    1.7320     4.6267     3.0000     3.8542     4.3155     1.0000 
   C  13    4.3772     4.6267     6.4404     3.1718     1.9908     2.5877 
   C  14    3.7122     2.6458     3.8428     5.0064     4.7650     2.0886 
   C  15    4.6618     2.6457     5.5451     4.7651     3.9360     2.6768 
   C  16    1.0000     5.5451     2.6457     3.9359     4.7650     1.7320 
   C  17    2.6458     3.8428     2.6458     4.7650     5.0064     1.7321 
   C  18    3.4093     6.4404     6.4404     1.0001     0.9999     2.5876 
   C  19    4.6511     1.7320     4.1798     5.9655     5.5850     3.0884 
   C  20    5.4391     1.7321     5.7837     5.7644     4.8968     3.5129 
   C  21    1.7320     5.7837     1.7320     4.8968     5.7644     2.6457 
   C  22    3.0000     4.1797     1.7321     5.5850     5.9655     2.6458 
   C  23    5.4345     1.0000     5.1781     6.2983     5.6417     3.6779 
   C  24    2.6457     5.1781     1.0000     5.6416     6.2983     3.0000 
   H  25    4.4646     4.0087     6.1909     3.6809     2.6054     2.5417 
   H  26    4.9958     4.7145     7.0018     3.5862     2.1727     3.1983 
   H  27    4.3767     5.2451     6.7378     2.7094     1.3811     2.7749 
   H  28    3.2413     3.1407     3.2557     4.9151     4.8923     1.8744 
   H  29    4.8359     3.1408     6.0405     4.5095     3.4999     2.8378 
   H  30    3.1408     3.2557     3.1408     4.8923     4.9151     1.8397 
   H  31    4.8194     1.8397     3.8703     6.4192     6.1387     3.4494 
   H  32    6.0089     1.8396     6.3928     6.1142     5.0988     4.0544 
   H  33    1.8397     6.3928     1.8396     5.0988     6.1142     3.1407 
   H  34    3.6200     3.8703     1.8397     6.1387     6.4191     3.1408 
   H  35    3.8125     7.8331     7.1750     0.6200     1.8397     3.6771 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.6181     0.0000 
   C   9    1.6180     1.0000     0.0000 
   C  10    2.5876     0.9999     1.7820     0.0000 
   C  11    0.9999     1.6181     1.0000     2.5876     0.0000 
   C  12    1.7820     1.7821     2.5876     2.1756     2.5876     0.0000 
   C  13    2.5876     1.7820     1.0001     2.1756     1.7821     3.5202 
   C  14    3.0608     1.7320     2.6767     1.0000     3.3318     1.9908 
   C  15    3.3318     1.7320     2.0886     1.0000     3.0609     3.1719 
   C  16    2.0886     2.6767     3.3317     3.1718     3.0608     1.0000 
   C  17    2.6767     2.0886     3.0608     1.9908     3.3317     1.0001 
   C  18    1.7820     2.5876     1.7820     3.5201     1.0000     3.5202 
   C  19    4.0554     2.6457     3.5129     1.7321     4.2636     2.9191 
   C  20    4.2636     2.6457     3.0883     1.7320     4.0554     3.8234 
   C  21    3.0883     3.5129     4.2636     3.8234     4.0553     1.7320 
   C  22    3.5129     3.0883     4.0554     2.9191     4.2636     1.7321 
   C  23    4.5663     2.9999     3.6779     2.0000     4.5663     3.7213 
   C  24    3.6779     3.6779     4.5663     3.7214     4.5663     2.0000 
   H  25    2.7749     1.5989     1.1766     1.7131     2.1362     3.3804 
   H  26    3.1982     2.3514     1.6201     2.5891     2.3515     4.1143 
   H  27    2.5417     2.1362     1.1767     2.7018     1.5990     3.7583 
   H  28    2.8744     1.8396     2.8378     1.4158     3.3268     1.5116 
   H  29    3.3268     1.8396     1.8744     1.4157     2.8743     3.4874 
   H  30    2.8379     1.8744     2.8743     1.5116     3.3268     1.4158 
   H  31    4.4417     3.1408     4.0544     2.2901     4.7470     3.1094 
   H  32    4.7470     3.1407     3.4494     2.2901     4.4417     4.4211 
   H  33    3.4493     4.0544     4.7469     4.4210     4.4415     2.2900 
   H  34    4.0544     3.4493     4.4416     3.1094     4.7469     2.2901 
   H  35    2.7083     3.9055     3.1840     4.8764     2.2900     4.4733 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.1719     0.0000 
   C  15    1.9909     1.7321     0.0000 
   C  16    4.3155     2.9449     4.1647     0.0000 
   C  17    3.8543     1.3620     2.9449     1.7321     0.0000 
   C  18    2.1755     4.3155     3.8543     3.8543     4.3155     0.0000 
   C  19    3.8234     1.0000     2.0000     3.8169     2.1110     5.2268 
   C  20    2.9191     2.0000     0.9999     4.8208     3.3576     4.8529 
   C  21    5.2268     3.3576     4.8208     1.0000     2.0000     4.8530 
   C  22    4.8530     2.1110     3.8169     2.0000     1.0000     5.2268 
   C  23    3.7214     1.7320     1.7320     4.6746     3.0274     5.4573 
   C  24    5.4574     3.0275     4.6747     1.7320     1.7321     5.4574 
   H  25    0.6201     2.7094     1.3811     4.2618     3.5577     2.7018 
   H  26    0.6201     3.5862     2.1727     4.9288     4.3888     2.5891 
   H  27    0.6200     3.6809     2.6055     4.4556     4.2216     1.7131 
   H  28    3.4874     0.6199     2.2900     2.4045     0.7483     4.3267 
   H  29    1.5116     2.2900     0.6200     4.4529     3.4064     3.5518 
   H  30    3.5519     0.7483     2.4044     2.2901     0.6200     4.3267 
   H  31    4.4211     1.4158     2.6200     3.9157     2.1849     5.7278 
   H  32    3.1094     2.6200     1.4158     5.4204     3.9772     5.1675 
   H  33    5.7278     3.9771     5.4204     1.4158     2.6200     5.1675 
   H  34    5.1675     2.1849     3.9157     2.6200     1.4158     5.7278 
   H  35    3.5567     5.5994     5.2661     4.5297     5.3846     1.4158 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    4.0684     5.3402     0.0000 
   C  22    2.5377     4.0684     1.7321     0.0000 
   C  23    0.9999     1.0000     5.0173     3.5337     0.0000 
   C  24    3.5338     5.0173     1.0000     1.0001     4.5267     0.0000 
   H  25    3.2740     2.2990     5.1117     4.5414     3.1131     5.2307 
   H  26    4.1273     2.9824     5.8302     5.3815     3.8797     6.0271 
   H  27    4.3916     3.5391     5.4108     5.2198     4.3329     5.7423 
   H  28    1.4158     2.6200     2.7483     1.5270     2.2900     2.4142 
   H  29    2.6200     1.4158     5.1901     4.3257     2.2901     5.1360 
   H  30    1.5269     2.7482     2.6200     1.4158     2.4141     2.2901 
   H  31    0.6200     2.2901     4.0128     2.3546     1.4158     3.3480 
   H  32    2.2900     0.6200     5.9572     4.6824     1.4158     5.6356 
   H  33    4.6825     5.9571     0.6200     2.2901     5.6356     1.4157 
   H  34    2.3546     4.0128     2.2901     0.6200     3.3479     1.4158 
   H  35    6.5482     6.2655     5.4779     6.2035     6.8433     6.2442 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2400     0.8769     0.0000 
   H  28    3.0987     3.9641     3.9358     0.0000 
   H  29    0.8945     1.5899     2.1303     2.8058     0.0000 
   H  30    3.1789     4.0398     3.9869     0.1289     2.9111     0.0000 
   H  31    3.8827     4.7410     4.9785     1.6200     3.2400     1.6990 
   H  32    2.5046     3.0480     3.7192     3.2400     1.6201     3.3682 
   H  33    5.6507     6.3389     5.8696     3.3682     5.7719     3.2400 
   H  34    4.7970     5.6597     5.5824     1.6990     4.4711     1.6200 
   H  35    4.1073     3.9004     3.0331     5.5251     4.9658     5.5049 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    4.6086     6.5734     0.0000 
   H  34    2.0333     4.6086     2.8059     0.0000 
   H  35    7.0142     6.5828     5.6521     6.7585     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0813000628
  Cl   2   -0.0835410239
  Cl   3   -0.0834943203
   O   4   -0.4760242948
   O   5   -0.2433275298
   N   6   -0.2296646258
   N   7   -0.1588532560
   C   8    0.0783805190
   C   9    0.0096069163
   C  10    0.0008276192
   C  11    0.1729199515
   C  12    0.0843940691
   C  13   -0.0353671667
   C  14   -0.0511789586
   C  15   -0.0511789586
   C  16    0.0677110476
   C  17   -0.0334378603
   C  18    0.3573916522
   C  19   -0.0427671617
   C  20   -0.0427671617
   C  21   -0.0229685330
   C  22   -0.0412934476
   C  23    0.0410132085
   C  24    0.0424848633
   H  25    0.0278872409
   H  26    0.0278872409
   H  27    0.0278872409
   H  28    0.0624522653
   H  29    0.0624522653
   H  30    0.0639594002
   H  31    0.0632252476
   H  32    0.0632252476
   H  33    0.0647283984
   H  34    0.0632722826
   H  35    0.2954576852


BOND ANGLES
  18    4   35   C2   O3   HO    119.994
   7    6    8  Nar  Nar  Car    108.001
   7    6   12  Nar  Nar  Car    126.001
   8    6   12  Car  Nar  Car    125.998
   6    7   11  Nar  Nar  Car    108.001
   6    8    9  Nar  Car  Car    107.992
   6    8   10  Nar  Car  Car    126.002
   9    8   10  Car  Car  Car    126.006
   8    9   11  Car  Car  Car    108.006
   8    9   13  Car  Car   C3    125.997
  11    9   13  Car  Car   C3    125.998
   8   10   14  Car  Car  Car    119.999
   8   10   15  Car  Car  Car    120.003
  14   10   15  Car  Car  Car    119.998
   7   11    9  Nar  Car  Car    108.000
   7   11   18  Nar  Car   C2    126.007
   9   11   18  Car  Car   C2    125.993
   6   12   16  Nar  Car  Car    120.001
   6   12   17  Nar  Car  Car    119.998
  16   12   17  Car  Car  Car    120.001
   9   13   25  Car   C3   HC     89.993
   9   13   26  Car   C3   HC    179.974
   9   13   27  Car   C3   HC     90.000
  25   13   26   HC   C3   HC     90.000
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.007
  10   14   19  Car  Car  Car    119.997
  10   14   28  Car  Car   HC    120.000
  19   14   28  Car  Car   HC    120.003
  10   15   20  Car  Car  Car    120.003
  10   15   29  Car  Car   HC    119.987
  20   15   29  Car  Car   HC    120.010
   1   16   12   Cl  Car  Car    119.999
   1   16   21   Cl  Car  Car    120.001
  12   16   21  Car  Car  Car    120.001
  12   17   22  Car  Car  Car    119.998
  12   17   30  Car  Car   HC    120.000
  22   17   30  Car  Car   HC    120.002
   4   18    5   O3   C2   O2    120.003
   4   18   11   O3   C2  Car    119.990
   5   18   11   O2   C2  Car    120.008
  14   19   23  Car  Car  Car    120.001
  14   19   31  Car  Car   HC    119.997
  23   19   31  Car  Car   HC    120.002
  15   20   23  Car  Car  Car    119.999
  15   20   32  Car  Car   HC    120.007
  23   20   32  Car  Car   HC    119.994
  16   21   24  Car  Car  Car    120.001
  16   21   33  Car  Car   HC    120.002
  24   21   33  Car  Car   HC    119.998
  17   22   24  Car  Car  Car    119.998
  17   22   34  Car  Car   HC    120.002
  24   22   34  Car  Car   HC    120.000
   2   23   19   Cl  Car  Car    120.001
   2   23   20   Cl  Car  Car    119.997
  19   23   20  Car  Car  Car    120.002
   3   24   21   Cl  Car  Car    120.001
   3   24   22   Cl  Car  Car    119.998
  21   24   22  Car  Car  Car    120.001


TORSION ANGLES
  35    4   18    5      0.026
  35    4   18   11    179.974
   8    6    7   11      0.026
  12    6    7   11    179.974
   7    6    8    9      0.026
   7    6    8   10    179.974
  12    6    8    9    179.974
  12    6    8   10      0.026
   7    6   12   16      0.026
   7    6   12   17    179.974
   8    6   12   16    179.974
   8    6   12   17      0.026
   6    7   11    9      0.026
   6    7   11   18    179.974
   6    8    9   11      0.026
   6    8    9   13    179.974
  10    8    9   11    179.974
  10    8    9   13      0.026
   6    8   10   14      0.026
   6    8   10   15    179.974
   9    8   10   14    179.974
   9    8   10   15      0.026
   8    9   11    7      0.026
   8    9   11   18    179.974
  13    9   11    7    179.974
  13    9   11   18      0.026
   8    9   13   25      0.026
   8    9   13   26      0.026
   8    9   13   27    179.974
  11    9   13   25    179.974
  11    9   13   26    179.974
  11    9   13   27      0.026
   8   10   14   19    179.974
   8   10   14   28      0.026
  15   10   14   19      0.026
  15   10   14   28    179.974
   8   10   15   20    179.974
   8   10   15   29      0.026
  14   10   15   20      0.026
  14   10   15   29    179.974
   7   11   18    4      0.026
   7   11   18    5    179.974
   9   11   18    4    179.974
   9   11   18    5      0.026
   6   12   16    1      0.026
   6   12   16   21    179.974
  17   12   16    1    179.974
  17   12   16   21      0.026
   6   12   17   22    179.974
   6   12   17   30      0.026
  16   12   17   22      0.026
  16   12   17   30    179.974
  10   14   19   23      0.026
  10   14   19   31    179.974
  28   14   19   23    179.974
  28   14   19   31      0.026
  10   15   20   23      0.026
  10   15   20   32    179.974
  29   15   20   23    179.974
  29   15   20   32      0.026
   1   16   21   24    179.974
   1   16   21   33      0.026
  12   16   21   24      0.026
  12   16   21   33    179.974
  12   17   22   24      0.026
  12   17   22   34    179.974
  30   17   22   24    179.974
  30   17   22   34      0.026
  14   19   23    2    179.974
  14   19   23   20      0.026
  31   19   23    2      0.026
  31   19   23   20    179.974
  15   20   23    2    179.974
  15   20   23   19      0.026
  32   20   23    2      0.026
  32   20   23   19    179.974
  16   21   24    3    179.974
  16   21   24   22      0.026
  33   21   24    3      0.026
  33   21   24   22    179.974
  17   22   24    3    179.974
  17   22   24   21      0.026
  34   22   24    3      0.026
  34   22   24   21    179.974