(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
Formula:C31H23N5O3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C31H23N5O3 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C31H23N5O3/c32-21-25(31(37)33-26-13-17-28(18-14-26)36(38)39)19-22-11-15-27(16-12-22)35-30(24-9-5-2-6-10-24)20-29(34-35)23-7-3-1-4-8-23/h1-19,30H,20H2,(H,33,37)/t30-/m0/s1 |
| InChIK | CPOXJGZKAIDLAS-PMERELPUSA-N |
| TotalMolweight | 513.556 |
| Molweight | 513.556 |
| MonoisotopicMass | 513.18009 |
| CLogP | 5.5291 |
| CLogS | -7.163 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 397.87 |
| Relative PSA | 0.20997 |
| PolarSurfaceArea | 114.31 |
| Druglikeness | -4.5417 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide | 2 - (E)-2-cyano-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
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