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3,5-Dimethylpyrazole-1-carboxamide |
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ID: API-42906 CAS:934-48-5 Supplier:APIchem SMILES:O=C(n1nc(cc1C)C)N ChemMol.com FORMULA: C6H9N3O
MASS: 139.1552
EXACT MASS: 139.0745619
INTERATOMIC DISTANCES
O 1 N 2 N 3 N 4 C 5 C 6
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O 1 0.0000
N 2 1.7320 0.0000
N 3 2.6767 1.0001 0.0000
N 4 1.7321 1.7321 2.0886 0.0000
C 5 2.0886 1.0000 1.6181 2.6767 0.0000
C 6 3.3317 1.6180 1.0000 3.0608 1.6180 0.0000
C 7 3.0608 1.6180 1.6181 3.3317 0.9999 1.0000
C 8 1.9907 1.7819 2.5876 3.1718 1.0000 2.5876
C 9 4.3154 2.5876 1.7819 3.8542 2.5876 1.0000
C 10 1.0000 1.0000 1.7821 1.0001 1.7820 2.5876
H 11 3.5404 2.2159 2.2160 3.9407 1.4537 1.4537
H 12 1.3811 1.5989 2.5417 2.7094 1.1766 2.7748
H 13 2.1726 2.3513 3.1982 3.5861 1.6200 3.1982
H 14 2.6053 2.1361 2.7749 3.6809 1.1766 2.5416
H 15 4.4556 2.7749 2.1362 4.2216 2.5417 1.1767
H 16 4.9286 3.1981 2.3513 4.3887 3.1981 1.6200
H 17 4.2618 2.5417 1.5989 3.5577 2.7749 1.1766
H 18 1.8397 2.2901 2.7084 0.6200 3.1840 3.6771
H 19 2.2901 1.8397 1.8744 0.6200 2.8379 2.8743
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.7820 0.0000
C 9 1.7820 3.5201 0.0000
C 10 2.5876 2.1755 3.5201 0.0000
H 11 0.6200 1.9763 1.9763 3.1609 0.0000
H 12 2.1361 0.6200 3.7582 1.7131 2.4544 0.0000
H 13 2.3513 0.6200 4.1143 2.5890 2.4539 0.8768
H 14 1.5989 0.6200 3.3803 2.7018 1.5986 1.2400
H 15 1.5990 3.3804 0.6201 3.7583 1.5987 3.7124
H 16 2.3513 4.1142 0.6200 4.1142 2.4538 4.3717
H 17 2.1362 3.7583 0.6200 3.3804 2.4545 3.9033
H 18 3.9055 3.5567 4.4733 1.4158 4.5059 3.0331
H 19 3.3268 3.4874 3.5518 1.4158 3.9467 3.0987
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8769 0.0000
H 15 3.9384 3.1369 0.0000
H 16 4.6994 3.9383 0.8768 0.0000
H 17 4.3718 3.7124 1.2400 0.8768 0.0000
H 18 3.9003 4.1073 4.8404 5.0038 4.1667 0.0000
H 19 3.9641 3.9358 3.9869 4.0397 3.1789 1.0739
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.2479442871
N 2 -0.1883835679
N 3 -0.1678053134
N 4 -0.3096617081
C 5 0.0465615770
C 6 0.0607529392
C 7 -0.0177575558
C 8 -0.0220811790
C 9 -0.0205954539
C 10 0.3323953810
H 11 0.0653760625
H 12 0.0292521139
H 13 0.0292521139
H 14 0.0292521139
H 15 0.0293051417
H 16 0.0293051417
H 17 0.0293051417
H 18 0.1467356693
H 19 0.1467356693
BOND ANGLES
5 2 3 Car Nar Nar 108.001
2 3 6 Nar Nar Car 107.992
10 2 3 C2 Nar Nar 125.998
2 3 6 Nar Nar Car 107.992
3 2 5 Nar Nar Car 108.001
2 5 7 Nar Car Car 108.001
2 5 8 Nar Car C3 125.993
10 2 5 C2 Nar Car 126.001
2 5 7 Nar Car Car 108.001
2 5 8 Nar Car C3 125.993
3 2 10 Nar Nar C2 125.998
5 2 10 Car Nar C2 126.001
18 4 10 HC Nam C2 119.998
19 4 10 HC Nam C2 120.000
10 4 18 C2 Nam HC 119.998
19 4 18 HC Nam HC 120.002
10 4 19 C2 Nam HC 120.000
18 4 19 HC Nam HC 120.002
8 5 7 C3 Car Car 126.006
5 7 11 Car Car HC 126.002
7 5 8 Car Car C3 126.006
5 8 12 Car C3 HC 90.003
5 8 13 Car C3 HC 179.974
5 8 14 Car C3 HC 89.994
9 6 7 C3 Car Car 126.001
6 7 11 Car Car HC 125.997
7 6 9 Car Car C3 126.001
6 9 15 Car C3 HC 90.004
6 9 16 Car C3 HC 179.974
6 9 17 Car C3 HC 90.004
13 8 12 HC C3 HC 90.003
14 8 12 HC C3 HC 179.974
12 8 13 HC C3 HC 90.003
14 8 13 HC C3 HC 90.000
12 8 14 HC C3 HC 179.974
13 8 14 HC C3 HC 90.000
16 9 15 HC C3 HC 89.993
17 9 15 HC C3 HC 179.974
15 9 16 HC C3 HC 89.993
17 9 16 HC C3 HC 90.000
15 9 17 HC C3 HC 179.974
16 9 17 HC C3 HC 90.000
TORSION ANGLES
5 2 3 6 0.026
10 2 3 6 179.974
3 2 5 7 0.026
3 2 5 8 179.974
10 2 5 7 179.974
10 2 5 8 0.026
3 2 10 1 179.974
3 2 10 4 0.026
5 2 10 1 0.026
5 2 10 4 179.974
2 3 6 7 0.026
2 3 6 9 179.974
18 4 10 1 0.026
18 4 10 2 179.974
19 4 10 1 179.974
19 4 10 2 0.026
2 5 7 6 0.026
2 5 7 11 179.974
8 5 7 6 179.974
8 5 7 11 0.026
2 5 8 12 0.026
2 5 8 13 179.974
2 5 8 14 179.974
7 5 8 12 179.974
7 5 8 13 0.026
7 5 8 14 0.026
3 6 7 5 0.026
3 6 7 11 179.974
9 6 7 5 179.974
9 6 7 11 0.026
3 6 9 15 179.974
3 6 9 16 179.974
3 6 9 17 0.026
7 6 9 15 0.026
7 6 9 16 0.026
7 6 9 17 179.974
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