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5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylic acid |
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ID: API-25970 CAS:162758-35-2 Supplier:APIchem 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
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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
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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
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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
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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
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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
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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
8 6 7 Car Nar Nar 107.997
6 7 12 Nar Nar Car 108.001
11 6 7 Car Nar Nar 126.001
6 7 12 Nar Nar Car 108.001
7 6 8 Nar Nar Car 107.997
6 8 9 Nar Car Car 108.001
6 8 10 Nar Car Car 126.000
11 6 8 Car Nar Car 126.001
6 8 9 Nar Car Car 108.001
6 8 10 Nar Car Car 126.000
7 6 11 Nar Nar Car 126.001
6 11 16 Nar Car Car 120.001
6 11 17 Nar Car Car 120.001
8 6 11 Car Nar Car 126.001
6 11 16 Nar Car Car 120.001
6 11 17 Nar Car Car 120.001
10 8 9 Car Car Car 125.998
8 9 12 Car Car Car 108.000
8 9 13 Car Car C3 126.002
9 8 10 Car Car Car 125.998
8 10 14 Car Car Car 119.997
8 10 15 Car Car Car 120.001
13 9 12 C3 Car Car 125.998
9 12 20 Car Car Cac 125.998
12 9 13 Car Car C3 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
15 10 14 Car Car Car 120.002
10 14 18 Car Car Car 119.997
10 14 28 Car Car HC 119.994
14 10 15 Car Car Car 120.002
10 15 19 Car Car Car 120.001
10 15 29 Car Car HC 120.000
17 11 16 Car Car Car 119.999
11 16 21 Car Car Car 120.001
16 11 17 Car Car Car 119.999
11 17 22 Car Car Car 120.001
11 17 30 Car Car HC 120.002
26 13 25 HC C3 HC 90.007
27 13 25 HC C3 HC 179.974
25 13 26 HC C3 HC 90.007
27 13 26 HC C3 HC 90.000
25 13 27 HC C3 HC 179.974
26 13 27 HC C3 HC 90.000
28 14 18 HC Car Car 120.009
14 18 23 Car Car Car 120.001
14 18 31 Car Car HC 119.988
18 14 28 Car Car HC 120.009
29 15 19 HC Car Car 119.999
15 19 23 Car Car Car 119.997
15 19 32 Car Car HC 120.003
19 15 29 Car Car HC 119.999
30 17 22 HC Car Car 119.997
17 22 24 Car Car Car 120.001
17 22 34 Car Car HC 119.997
22 17 30 Car Car HC 119.997
31 18 23 HC Car Car 120.011
23 18 31 Car Car HC 120.011
32 19 23 HC Car Car 120.000
23 19 32 Car Car HC 120.000
33 21 24 HC Car Car 119.998
24 21 33 Car Car HC 119.998
34 22 24 HC Car Car 120.002
24 22 34 Car Car HC 120.002
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
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