(4E)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one
Formula:C27H19N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(4E)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one is not a drug-like molecule.
| MolName | (4E)-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one |
| MolecularFormula | C27H19N3O4S |
| Smiles | [O-][N+](c1cccc(-c2ccc(/C=C(\C(CSc3ccccc3)=NN3c4ccccc4)/C3=O)o2)c1)=O |
| InChI | InChI=1S/C27H19N3O4S/c31-27-24(17-22-14-15-26(34-22)19-8-7-11-21(16-19)30(32)33)25(18-35-23-12-5-2-6-13-23)28-29(27)20-9-3-1-4-10-20/h1-17H,18H2 |
| InChIK | SXUAFKDIIBOREE-UHFFFAOYSA-N |
| TotalMolweight | 481.531 |
| Molweight | 481.531 |
| MonoisotopicMass | 481.109627 |
| CLogP | 5.2377 |
| CLogS | -7.069 |
| H Acceptors | 7 |
| TotalSurfaceArea | 359.38 |
| Relative PSA | 0.25077 |
| PolarSurfaceArea | 116.93 |
| Druglikeness | 0.37437 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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