N-[(Z)-naphthalen-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
Formula:C22H17N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-naphthalen-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-naphthalen-2-ylmethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide |
| MolecularFormula | C22H17N5O3 |
| Smiles | [O-][N+](c1ccc(Cn(cc2)nc2C(N/N=C\c2cc3ccccc3cc2)=O)cc1)=O |
| InChI | InChI=1S/C22H17N5O3/c28-22(24-23-14-17-5-8-18-3-1-2-4-19(18)13-17)21-11-12-26(25-21)15-16-6-9-20(10-7-16)27(29)30/h1-14H,15H2,(H,24,28) |
| InChIK | JGQQFPJVFJZAMI-UHFFFAOYSA-N |
| TotalMolweight | 399.409 |
| Molweight | 399.409 |
| MonoisotopicMass | 399.13314 |
| CLogP | 2.9482 |
| CLogS | -5.368 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 306.74 |
| Relative PSA | 0.27473 |
| PolarSurfaceArea | 105.1 |
| Druglikeness | 2.0767 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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