[2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C33H26N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate is not a drug-like molecule.
| MolName | [2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C33H26N2O3 |
| Smiles | O=C(/C=C/c1ccccc1)N(C(C1)c2ccccc2)N=C1c(cccc1)c1OC(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C33H26N2O3/c36-32(22-20-25-12-4-1-5-13-25)35-30(27-16-8-3-9-17-27)24-29(34-35)28-18-10-11-19-31(28)38-33(37)23-21-26-14-6-2-7-15-26/h1-23,30H,24H2/t30-/m1/s1 |
| InChIK | NAJVHIWNUFKZFR-SSEXGKCCSA-N |
| TotalMolweight | 498.58 |
| Molweight | 498.58 |
| MonoisotopicMass | 498.194343 |
| CLogP | 6.7611 |
| CLogS | -6.996 |
| H Acceptors | 5 |
| TotalSurfaceArea | 397.07 |
| Relative PSA | 0.12879 |
| PolarSurfaceArea | 58.97 |
| Druglikeness | -0.51667 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| 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] (E)-3-phenylprop-2-enoate | 2 - [2-[3-phenyl-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate
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