N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
Formula:C23H16N5O3Cl
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide |
| MolecularFormula | C23H16N5O3Cl |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cc(-c2ccc(CC3)c4c3cccc24)n[nH]1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C23H16ClN5O3/c24-18-9-4-13(10-21(18)29(31)32)12-25-28-23(30)20-11-19(26-27-20)16-8-7-15-6-5-14-2-1-3-17(16)22(14)15/h1-4,7-12H,5-6H2,(H,26,27)(H,28,30) |
| InChIK | XAPSYESMMPZIRE-UHFFFAOYSA-N |
| TotalMolweight | 445.865 |
| Molweight | 445.865 |
| MonoisotopicMass | 445.094167 |
| CLogP | 4.251 |
| CLogS | -7.45 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 322.79 |
| Relative PSA | 0.28313 |
| PolarSurfaceArea | 115.96 |
| Druglikeness | -0.58251 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide | 2 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
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