3-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
Formula:C16H12N6O3
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
3-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | 3-(3-nitrophenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide |
| MolecularFormula | C16H12N6O3 |
| Smiles | [O-][N+](c1cc(-c2n[nH]c(C(N/N=C\c3ncccc3)=O)c2)ccc1)=O |
| InChI | InChI=1S/C16H12N6O3/c23-16(21-18-10-12-5-1-2-7-17-12)15-9-14(19-20-15)11-4-3-6-13(8-11)22(24)25/h1-10H,(H,19,20)(H,21,23) |
| InChIK | VZNBHCOJJLPFAA-UHFFFAOYSA-N |
| TotalMolweight | 336.31 |
| Molweight | 336.31 |
| MonoisotopicMass | 336.097089 |
| CLogP | 1.0309 |
| CLogS | -3.785 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 257.51 |
| Relative PSA | 0.3975 |
| PolarSurfaceArea | 128.85 |
| Druglikeness | 0.51666 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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