(6E)-1-naphthalen-2-yl-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[c]pyrazole
Formula:C23H17N3O2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(6E)-1-naphthalen-2-yl-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[c]pyrazole is a drug-like molecule.
| MolName | (6E)-1-naphthalen-2-yl-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[c]pyrazole |
| MolecularFormula | C23H17N3O2 |
| Smiles | [O-][N+](c1cc(/C=C(\CC2)/c3c2cnn3-c2cc3ccccc3cc2)ccc1)=O |
| InChI | InChI=1S/C23H17N3O2/c27-26(28)22-7-3-4-16(13-22)12-19-8-9-20-15-24-25(23(19)20)21-11-10-17-5-1-2-6-18(17)14-21/h1-7,10-15H,8-9H2 |
| InChIK | OFGYIRVFPPUKAG-UHFFFAOYSA-N |
| TotalMolweight | 367.407 |
| Molweight | 367.407 |
| MonoisotopicMass | 367.132077 |
| CLogP | 3.4668 |
| CLogS | -5.625 |
| H Acceptors | 5 |
| TotalSurfaceArea | 277.74 |
| Relative PSA | 0.17376 |
| PolarSurfaceArea | 63.64 |
| Druglikeness | -2.2139 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| 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 - (6E)-1-naphthalen-2-yl-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[c]pyrazole | 2 - (6E)-1-naphthalen-2-yl-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[c]pyrazole
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