3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
Formula:C23H17N5O3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide |
| MolecularFormula | C23H17N5O3 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cc(-c3ccc(CC4)c5c4cccc35)n[nH]2)=O)cc1)=O |
| InChI | InChI=1S/C23H17N5O3/c29-23(27-24-13-14-4-9-17(10-5-14)28(30)31)21-12-20(25-26-21)18-11-8-16-7-6-15-2-1-3-19(18)22(15)16/h1-5,8-13H,6-7H2,(H,25,26)(H,27,29) |
| InChIK | ZYAVHKJPOFYPGS-UHFFFAOYSA-N |
| TotalMolweight | 411.42 |
| Molweight | 411.42 |
| MonoisotopicMass | 411.13314 |
| CLogP | 3.645 |
| CLogS | -6.714 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 307.37 |
| Relative PSA | 0.29733 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | -0.61985 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide | 2 - 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
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