(4E)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one
Formula:C27H19N3O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(4E)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one is not a drug-like molecule.
| MolName | (4E)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-5-(phenylsulfanylmethyl)pyrazol-3-one |
| MolecularFormula | C27H19N3O4S |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=C(\C(CSc2ccccc2)=NN2c3ccccc3)/C2=O)o1)=O |
| InChI | InChI=1S/C27H19N3O4S/c31-27-23(17-20-15-16-26(34-20)22-13-7-8-14-25(22)30(32)33)24(18-35-21-11-5-2-6-12-21)28-29(27)19-9-3-1-4-10-19/h1-17H,18H2 |
| InChIK | OZPWIMKZFJHAFC-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 | 0.45714 |
| 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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