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5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile |
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ID: API-28971 CAS:103646-82-8 Supplier:APIchem SMILES:n1(ncc(c1N)C#N)c1ccc(cc1)C ChemMol.com FORMULA: C11H10N4
MASS: 198.2239
EXACT MASS: 198.0905463
INTERATOMIC DISTANCES
N 1 N 2 N 3 N 4 C 5 C 6
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N 1 0.0000
N 2 1.0000 0.0000
N 3 1.7820 2.5876 0.0000
N 4 3.5739 3.5739 2.8793 0.0000
C 5 1.0000 1.7820 2.1756 4.4818 0.0000
C 6 1.0000 1.6180 1.0001 2.7112 1.7820 0.0000
C 7 1.7320 2.0886 3.1718 5.3052 1.0000 2.6767
C 8 1.7320 2.6767 1.9908 4.7267 1.0000 2.0886
C 9 3.0000 3.6779 3.7213 6.3807 2.0000 3.6779
C 10 2.6457 3.0883 3.8233 6.2015 1.7320 3.5129
C 11 2.6457 3.5129 2.9190 5.7144 1.7320 3.0883
C 12 1.6180 1.6180 1.7821 2.0000 2.5876 0.9999
C 13 1.6180 0.9999 2.5876 2.7113 2.5876 1.6180
C 14 4.0000 4.6586 4.6266 7.3503 3.0000 4.6586
C 15 2.5876 2.5876 2.1756 1.0000 3.5201 1.7819
H 16 1.8396 1.8744 3.4874 5.3265 1.4157 2.8378
H 17 1.8397 2.8379 1.5115 4.3553 1.4158 1.8744
H 18 3.1407 3.4493 4.4209 6.7142 2.2900 4.0543
H 19 3.1408 4.0544 3.1093 5.9730 2.2901 3.4493
H 20 2.2159 1.4537 3.1609 2.7745 3.1609 2.2159
H 21 4.0478 4.5917 4.8961 7.5160 3.0634 4.8052
H 22 4.6200 5.2703 5.2053 7.9553 3.6200 5.2703
H 23 4.0478 4.8052 4.4280 7.2342 3.0634 4.5917
H 24 2.3266 3.0316 0.6200 2.5228 2.7929 1.4158
H 25 1.9172 2.8491 0.6199 3.4910 2.0051 1.4158
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.7320 1.7320 0.0000
C 10 1.0000 2.0000 1.0000 0.0000
C 11 2.0000 1.0000 1.0000 1.7320 0.0000
C 12 3.3317 3.0608 4.5663 4.2636 4.0553 0.0000
C 13 3.0608 3.3317 4.5663 4.0553 4.2636 1.0000
C 14 2.6457 2.6457 1.0000 1.7320 1.7320 5.5613
C 15 4.3154 3.8542 5.4573 5.2267 4.8529 1.0000
H 16 0.6200 2.2900 2.2900 1.4158 2.6199 3.3268
H 17 2.2901 0.6201 2.2901 2.6200 1.4158 2.8743
H 18 1.4158 2.6199 1.4157 0.6200 2.2900 4.7469
H 19 2.6200 1.4158 1.4158 2.2901 0.6201 4.4416
H 20 3.5404 3.9406 5.1140 4.5404 4.8590 1.4537
H 21 2.5121 2.9083 1.1766 1.5200 2.1114 5.6509
H 22 3.2380 3.2380 1.6200 2.2901 2.2901 6.1791
H 23 2.9083 2.5121 1.1766 2.1114 1.5200 5.5401
H 24 3.7868 2.5782 4.3098 4.4416 3.4691 1.9172
H 25 2.9940 1.5559 3.2725 3.5084 2.4011 2.3266
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 5.5613 0.0000
C 15 1.7820 6.4403 0.0000
H 16 2.8743 3.1407 4.3266 0.0000
H 17 3.3268 3.1408 3.5518 2.8059 0.0000
H 18 4.4415 1.8396 5.7277 1.6200 3.2400 0.0000
H 19 4.7469 1.8397 5.1674 3.2400 1.6200 2.8059
H 20 0.6200 6.1019 1.9763 3.2750 3.9467 4.8802
H 21 5.5401 0.6200 6.5735 2.9170 3.4625 1.4244
H 22 6.1791 0.6200 7.0522 3.7058 3.7058 2.2900
H 23 5.6509 0.6200 6.3650 3.4624 2.9171 2.3470
H 24 2.8491 5.1925 2.0050 4.0840 2.0535 5.0405
H 25 3.0317 4.1297 2.7929 3.4030 0.9898 4.1229
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 5.3542 0.0000
H 21 2.3470 6.0453 0.0000
H 22 2.2901 6.7163 0.8768 0.0000
H 23 1.4245 6.2201 1.2400 0.8768 0.0000
H 24 3.5978 3.3664 5.4863 5.7590 4.9591 0.0000
H 25 2.5294 3.6317 4.4476 4.6896 3.8854 1.0738
H 25
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H 25 0.0000
ATOMIC CHARGES
N 1 -0.2176447093
N 2 -0.1717540070
N 3 -0.3420207181
N 4 -0.1907082023
C 5 0.0674583969
C 6 0.1373048714
C 7 -0.0359495704
C 8 -0.0359495704
C 9 -0.0503182343
C 10 -0.0568311072
C 11 -0.0568311072
C 12 0.1108544727
C 13 0.0690798345
C 14 -0.0397071165
C 15 0.1041813701
H 16 0.0638793670
H 17 0.0638793670
H 18 0.0620842711
H 19 0.0620842711
H 20 0.0861625304
H 21 0.0277532926
H 22 0.0277532926
H 23 0.0277532926
H 24 0.1437428564
H 25 0.1437428564
BOND ANGLES
5 1 2 Car Nar Nar 126.001
1 2 13 Nar Nar Car 108.001
6 1 2 Car Nar Nar 107.997
1 2 13 Nar Nar Car 108.001
2 1 5 Nar Nar Car 126.001
1 5 7 Nar Car Car 120.001
1 5 8 Nar Car Car 120.001
6 1 5 Car Nar Car 126.001
1 5 7 Nar Car Car 120.001
1 5 8 Nar Car Car 120.001
2 1 6 Nar Nar Car 107.997
1 6 12 Nar Car Car 108.001
5 1 6 Car Nar Car 126.001
1 6 12 Nar Car Car 108.001
24 3 6 HC Npl Car 119.990
3 6 12 Npl Car Car 126.004
25 3 6 HC Npl Car 120.004
3 6 12 Npl Car Car 126.004
6 3 24 Car Npl HC 119.990
25 3 24 HC Npl HC 120.005
6 3 25 Car Npl HC 120.004
24 3 25 HC Npl HC 120.005
8 5 7 Car Car Car 119.999
5 7 10 Car Car Car 120.001
5 7 16 Car Car HC 119.998
7 5 8 Car Car Car 119.999
5 8 11 Car Car Car 120.001
5 8 17 Car Car HC 120.002
16 7 10 HC Car Car 120.002
7 10 18 Car Car HC 120.002
10 7 16 Car Car HC 120.002
17 8 11 HC Car Car 119.997
8 11 19 Car Car HC 119.997
11 8 17 Car Car HC 119.997
11 9 10 Car Car Car 119.999
9 10 18 Car Car HC 119.998
14 9 10 C3 Car Car 120.001
9 10 18 Car Car HC 119.998
10 9 11 Car Car Car 119.999
9 11 19 Car Car HC 120.002
14 9 11 C3 Car Car 120.001
9 11 19 Car Car HC 120.002
10 9 14 Car Car C3 120.001
9 14 21 Car C3 HC 90.000
9 14 22 Car C3 HC 179.974
9 14 23 Car C3 HC 90.000
11 9 14 Car Car C3 120.001
9 14 21 Car C3 HC 90.000
9 14 22 Car C3 HC 179.974
9 14 23 Car C3 HC 90.000
15 12 13 C1 Car Car 126.001
12 13 20 Car Car HC 125.997
13 12 15 Car Car C1 126.001
22 14 21 HC C3 HC 90.000
23 14 21 HC C3 HC 179.974
21 14 22 HC C3 HC 90.000
23 14 22 HC C3 HC 90.000
21 14 23 HC C3 HC 179.974
22 14 23 HC C3 HC 90.000
TORSION ANGLES
5 1 2 13 179.974
6 1 2 13 0.026
2 1 5 7 0.026
2 1 5 8 179.974
6 1 5 7 179.974
6 1 5 8 0.026
2 1 6 3 179.974
2 1 6 12 0.026
5 1 6 3 0.026
5 1 6 12 179.974
1 2 13 12 0.026
1 2 13 20 179.974
24 3 6 1 179.974
24 3 6 12 0.026
25 3 6 1 0.026
25 3 6 12 179.974
1 5 7 10 179.974
1 5 7 16 0.026
8 5 7 10 0.026
8 5 7 16 179.974
1 5 8 11 179.974
1 5 8 17 0.026
7 5 8 11 0.026
7 5 8 17 179.974
1 6 12 13 0.026
1 6 12 15 179.974
3 6 12 13 179.974
3 6 12 15 0.026
5 7 10 9 0.026
5 7 10 18 179.974
16 7 10 9 179.974
16 7 10 18 0.026
5 8 11 9 0.026
5 8 11 19 179.974
17 8 11 9 179.974
17 8 11 19 0.026
11 9 10 7 0.026
11 9 10 18 179.974
14 9 10 7 179.974
14 9 10 18 0.026
10 9 11 8 0.026
10 9 11 19 179.974
14 9 11 8 179.974
14 9 11 19 0.026
10 9 14 21 0.026
10 9 14 22 180.000
10 9 14 23 179.974
11 9 14 21 179.974
11 9 14 22 180.000
11 9 14 23 0.026
6 12 13 2 0.026
6 12 13 20 179.974
15 12 13 2 179.974
15 12 13 20 0.026
6 12 15 4 179.974
13 12 15 4 0.026
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