4,5-bis[(E)-2-oxo-4-phenylbut-3-enyl]-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one
Formula:C31H25N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4,5-bis[(E)-2-oxo-4-phenylbut-3-enyl]-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one is a drug-like molecule.
| MolName | 4,5-bis[(E)-2-oxo-4-phenylbut-3-enyl]-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one |
| MolecularFormula | C31H25N3O3 |
| Smiles | O=C(CC(C(CC(/C=C/c1ccccc1)=O)=NC1NN2c3ccccc3)=C1C2=O)/C=C/c1ccccc1 |
| InChI | InChI=1S/C31H25N3O3/c35-25(18-16-22-10-4-1-5-11-22)20-27-28(21-26(36)19-17-23-12-6-2-7-13-23)32-30-29(27)31(37)34(33-30)24-14-8-3-9-15-24/h1-19,30,33H,20-21H2/t30-/m0/s1 |
| InChIK | UHSXOCZMZZRUJK-PMERELPUSA-N |
| TotalMolweight | 487.558 |
| Molweight | 487.558 |
| MonoisotopicMass | 487.189592 |
| CLogP | 3.9676 |
| CLogS | -5.413 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 379.7 |
| Relative PSA | 0.17287 |
| PolarSurfaceArea | 78.84 |
| Druglikeness | 4.4829 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - 4,5-bis[(E)-2-oxo-4-phenylbut-3-enyl]-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one | 2 - 4,5-bis[(E)-2-oxo-4-phenylbut-3-enyl]-2-phenyl-1,6a-dihydropyrrolo[2,3-c]pyrazol-3-one
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