[2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] benzoate
Formula:C31H24N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] benzoate is not a drug-like molecule.
| MolName | [2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] benzoate |
| MolecularFormula | C31H24N2O3 |
| Smiles | O=C(/C=C/c1ccccc1)N(C(C1)c2ccccc2)N=C1c(cccc1)c1OC(c1ccccc1)=O |
| InChI | InChI=1S/C31H24N2O3/c34-30(21-20-23-12-4-1-5-13-23)33-28(24-14-6-2-7-15-24)22-27(32-33)26-18-10-11-19-29(26)36-31(35)25-16-8-3-9-17-25/h1-21,28H,22H2/t28-/m1/s1 |
| InChIK | OELHFAJAZKFNPN-MUUNZHRXSA-N |
| TotalMolweight | 472.543 |
| Molweight | 472.543 |
| MonoisotopicMass | 472.178693 |
| CLogP | 6.4319 |
| CLogS | -6.626 |
| H Acceptors | 5 |
| TotalSurfaceArea | 370.57 |
| Relative PSA | 0.138 |
| PolarSurfaceArea | 58.97 |
| Druglikeness | 1.9553 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| 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 | 6 |
| StereoCon | racemate |
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1 - [2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] benzoate | 2 - [2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] benzoate
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