3-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
Formula:C21H15N5O3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
3-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | 3-naphthalen-1-yl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide |
| MolecularFormula | C21H15N5O3 |
| Smiles | [O-][N+](c1cc(/C=N\NC(c2cc(-c3cccc4ccccc34)n[nH]2)=O)ccc1)=O |
| InChI | InChI=1S/C21H15N5O3/c27-21(25-22-13-14-5-3-8-16(11-14)26(28)29)20-12-19(23-24-20)18-10-4-7-15-6-1-2-9-17(15)18/h1-13H,(H,23,24)(H,25,27) |
| InChIK | PXVIVRKKRQKLAX-UHFFFAOYSA-N |
| TotalMolweight | 385.382 |
| Molweight | 385.382 |
| MonoisotopicMass | 385.11749 |
| CLogP | 3.1722 |
| CLogS | -6.162 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 293.35 |
| Relative PSA | 0.31154 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | 0.51666 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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