(E)-N-benzyl-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enamide
Formula:C32H26N4O
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-N-benzyl-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-benzyl-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enamide |
| MolecularFormula | C32H26N4O |
| Smiles | N#C/C(/C(NCc1ccccc1)=O)=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C32H26N4O/c33-22-28(32(37)34-23-25-10-4-1-5-11-25)20-24-16-18-29(19-17-24)36-31(27-14-8-3-9-15-27)21-30(35-36)26-12-6-2-7-13-26/h1-20,31H,21,23H2,(H,34,37)/t31-/m0/s1 |
| InChIK | ABNQWCWMMGMLHG-HKBQPEDESA-N |
| TotalMolweight | 482.585 |
| Molweight | 482.585 |
| MonoisotopicMass | 482.210661 |
| CLogP | 6.1601 |
| CLogS | -6.519 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 387.96 |
| Relative PSA | 0.13692 |
| PolarSurfaceArea | 68.49 |
| Druglikeness | 0.88698 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-N-benzyl-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enamide | 2 - (E)-N-benzyl-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enamide
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