Sign In Join Free

Products Information

5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid ID: API-25970
CAS:162758-35-2
Supplier:APIchem

Get a quote


SMILES:Clc1c(n2nc(c(c2c2ccc(Cl)cc2)C)C(=O)[O-])ccc(Cl)c1	ChemMol.com
FORMULA: C17H10Cl3N2O2-
MASS: 380.6325
EXACT MASS: 378.9807856
TOTAL CHARGE: -1
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    2.9963     4.0001     4.6586     3.3317     3.0608     1.0000 
   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    1.7320     4.6267     3.0000     3.8542     4.3155     1.0000 
   C  12    2.8219     5.5614     5.5613     1.7320     1.7321     1.6180 
   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    4.6617     2.6458     5.5451     4.7650     3.9359     2.6767 
   C  16    1.0000     5.5451     2.6457     3.9359     4.7650     1.7320 
   C  17    2.6457     3.8429     2.6457     4.7650     5.0064     1.7320 
   C  18    4.6511     1.7320     4.1798     5.9655     5.5850     3.0884 
   C  19    5.4391     1.7321     5.7837     5.7644     4.8968     3.5129 
   C  20    3.4093     6.4405     6.4404     1.0000     1.0000     2.5877 
   C  21    1.7320     5.7837     1.7320     4.8968     5.7644     2.6457 
   C  22    2.9999     4.1798     1.7320     5.5849     5.9655     2.6457 
   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     4.7146     7.0018     3.5861     2.1726     3.1982 
   H  27    4.3767     5.2451     6.7378     2.7094     1.3811     2.7749 
   H  28    3.2412     3.1408     3.2557     4.9150     4.8922     1.8743 
   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    4.8193     1.8398     3.8702     6.4191     6.1386     3.4493 
   H  32    6.0089     1.8397     6.3927     6.1141     5.0987     4.0543 
   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 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    1.6180     0.9999     0.0000 
   C  10    2.5876     1.0000     1.7820     0.0000 
   C  11    1.7820     1.7820     2.5876     2.1756     0.0000 
   C  12    0.9999     1.6180     1.0000     2.5876     2.5876     0.0000 
   C  13    2.5876     1.7820     1.0001     2.1756     3.5202     1.7821 
   C  14    3.0608     1.7321     2.6767     1.0000     1.9908     3.3318 
   C  15    3.3317     1.7320     2.0885     0.9999     3.1718     3.0608 
   C  16    2.0886     2.6767     3.3317     3.1718     1.0000     3.0608 
   C  17    2.6767     2.0886     3.0608     1.9909     1.0000     3.3317 
   C  18    4.0554     2.6458     3.5129     1.7321     2.9191     4.2636 
   C  19    4.2636     2.6458     3.0883     1.7320     3.8234     4.0554 
   C  20    1.7820     2.5876     1.7821     3.5202     3.5202     1.0001 
   C  21    3.0883     3.5129     4.2636     3.8234     1.7320     4.0553 
   C  22    3.5129     3.0883     4.0553     2.9191     1.7320     4.2636 
   C  23    4.5663     3.0000     3.6779     2.0000     3.7213     4.5663 
   C  24    3.6779     3.6779     4.5663     3.7214     2.0000     4.5663 
   H  25    2.7749     1.5990     1.1766     1.7131     3.3804     2.1362 
   H  26    3.1982     2.3514     1.6201     2.5891     4.1143     2.3514 
   H  27    2.5417     2.1362     1.1767     2.7018     3.7583     1.5990 
   H  28    2.8743     1.8396     2.8378     1.4158     1.5115     3.3267 
   H  29    3.3268     1.8396     1.8744     1.4157     3.4874     2.8743 
   H  30    2.8379     1.8744     2.8743     1.5116     1.4158     3.3268 
   H  31    4.4416     3.1408     4.0543     2.2901     3.1093     4.7469 
   H  32    4.7469     3.1407     3.4493     2.2900     4.4210     4.4416 
   H  33    3.4493     4.0543     4.7469     4.4210     2.2900     4.4415 
   H  34    4.0544     3.4493     4.4416     3.1094     2.2901     4.7469 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.1719     0.0000 
   C  15    1.9908     1.7321     0.0000 
   C  16    4.3155     2.9449     4.1646     0.0000 
   C  17    3.8543     1.3621     2.9449     1.7320     0.0000 
   C  18    3.8234     1.0000     2.0000     3.8169     2.1111     0.0000 
   C  19    2.9191     2.0000     1.0000     4.8208     3.3577     1.7321 
   C  20    2.1756     4.3155     3.8543     3.8543     4.3155     5.2269 
   C  21    5.2268     3.3576     4.8207     1.0000     2.0000     4.0684 
   C  22    4.8530     2.1111     3.8169     2.0000     1.0000     2.5377 
   C  23    3.7214     1.7320     1.7321     4.6746     3.0275     0.9999 
   C  24    5.4574     3.0275     4.6746     1.7320     1.7320     3.5338 
   H  25    0.6201     2.7094     1.3810     4.2618     3.5577     3.2740 
   H  26    0.6200     3.5862     2.1727     4.9287     4.3888     4.1274 
   H  27    0.6200     3.6809     2.6054     4.4556     4.2216     4.3916 
   H  28    3.4874     0.6200     2.2900     2.4044     0.7483     1.4159 
   H  29    1.5116     2.2900     0.6199     4.4529     3.4064     2.6200 
   H  30    3.5519     0.7483     2.4044     2.2901     0.6201     1.5269 
   H  31    4.4211     1.4157     2.6200     3.9156     2.1849     0.6200 
   H  32    3.1093     2.6200     1.4158     5.4203     3.9772     2.2900 
   H  33    5.7278     3.9771     5.4203     1.4158     2.6199     4.6825 
   H  34    5.1675     2.1849     3.9156     2.6200     1.4158     2.3546 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.8530     0.0000 
   C  21    5.3402     4.8530     0.0000 
   C  22    4.0684     5.2268     1.7320     0.0000 
   C  23    1.0000     5.4574     5.0173     3.5337     0.0000 
   C  24    5.0173     5.4574     1.0000     1.0000     4.5267     0.0000 
   H  25    2.2990     2.7019     5.1117     4.5414     3.1131     5.2307 
   H  26    2.9825     2.5891     5.8302     5.3815     3.8798     6.0271 
   H  27    3.5391     1.7132     5.4108     5.2198     4.3329     5.7423 
   H  28    2.6200     4.3267     2.7482     1.5270     2.2901     2.4141 
   H  29    1.4158     3.5519     5.1901     4.3258     2.2901     5.1360 
   H  30    2.7482     4.3268     2.6200     1.4158     2.4141     2.2901 
   H  31    2.2901     5.7278     4.0127     2.3546     1.4158     3.3479 
   H  32    0.6199     5.1675     5.9571     4.6824     1.4158     5.6356 
   H  33    5.9571     5.1675     0.6200     2.2900     5.6356     1.4157 
   H  34    4.0128     5.7278     2.2901     0.6201     3.3479     1.4158 

              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     0.8768     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     4.9784     1.6200     3.2400     1.6989 
   H  32    2.5045     3.0480     3.7191     3.2400     1.6200     3.3681 
   H  33    5.6507     6.3389     5.8696     3.3681     5.7719     3.2400 
   H  34    4.7970     5.6597     5.5824     1.6990     4.4711     1.6200 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    4.6085     6.5733     0.0000 
   H  34    2.0332     4.6085     2.8059     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0813000628
  Cl   2   -0.0835410239
  Cl   3   -0.0834943203
   O   4   -0.5429872984
   O   5   -0.5429872984
   N   6   -0.2298283516
   N   7   -0.1642979111
   C   8    0.0782044583
   C   9    0.0043255874
   C  10    0.0008253270
   C  11    0.0843916855
   C  12    0.1117508934
   C  13   -0.0355443685
   C  14   -0.0511789678
   C  15   -0.0511789678
   C  16    0.0677110378
   C  17   -0.0334378701
   C  18   -0.0427671617
   C  19   -0.0427671617
   C  20    0.0918954375
   C  21   -0.0229685330
   C  22   -0.0412934476
   C  23    0.0410132085
   C  24    0.0424848633
   H  25    0.0278850463
   H  26    0.0278850463
   H  27    0.0278850463
   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


BOND ANGLES
   7    6    8  Nar  Nar  Car    107.997
   7    6   11  Nar  Nar  Car    126.001
   8    6   11  Car  Nar  Car    126.001
   6    7   12  Nar  Nar  Car    108.001
   6    8    9  Nar  Car  Car    108.001
   6    8   10  Nar  Car  Car    126.000
   9    8   10  Car  Car  Car    125.998
   8    9   12  Car  Car  Car    108.000
   8    9   13  Car  Car   C3    126.002
  12    9   13  Car  Car   C3    125.998
   8   10   14  Car  Car  Car    119.997
   8   10   15  Car  Car  Car    120.001
  14   10   15  Car  Car  Car    120.002
   6   11   16  Nar  Car  Car    120.001
   6   11   17  Nar  Car  Car    120.001
  16   11   17  Car  Car  Car    119.999
   7   12    9  Nar  Car  Car    108.000
   7   12   20  Nar  Car  Cac    126.002
   9   12   20  Car  Car  Cac    125.998
   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     90.007
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.000
  10   14   18  Car  Car  Car    119.997
  10   14   28  Car  Car   HC    119.994
  18   14   28  Car  Car   HC    120.009
  10   15   19  Car  Car  Car    120.001
  10   15   29  Car  Car   HC    120.000
  19   15   29  Car  Car   HC    119.999
   1   16   11   Cl  Car  Car    119.999
   1   16   21   Cl  Car  Car    120.001
  11   16   21  Car  Car  Car    120.001
  11   17   22  Car  Car  Car    120.001
  11   17   30  Car  Car   HC    120.002
  22   17   30  Car  Car   HC    119.997
  14   18   23  Car  Car  Car    120.001
  14   18   31  Car  Car   HC    119.988
  23   18   31  Car  Car   HC    120.011
  15   19   23  Car  Car  Car    119.997
  15   19   32  Car  Car   HC    120.003
  23   19   32  Car  Car   HC    120.000
   4   20    5 O.co2  Cac O.co2    120.009
   4   20   12 O.co2  Cac  Car    119.994
   5   20   12 O.co2  Cac  Car    119.998
  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    120.001
  17   22   34  Car  Car   HC    119.997
  24   22   34  Car  Car   HC    120.002
   2   23   18   Cl  Car  Car    120.001
   2   23   19   Cl  Car  Car    119.997
  18   23   19  Car  Car  Car    120.002
   3   24   21   Cl  Car  Car    120.001
   3   24   22   Cl  Car  Car    120.001
  21   24   22  Car  Car  Car    119.999


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