2-[3-[(E)-2-[4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-5-phenyl-1,3-oxazole
Formula:C38H28N3OCl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
2-[3-[(E)-2-[4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-5-phenyl-1,3-oxazole is not a drug-like molecule.
| MolName | 2-[3-[(E)-2-[4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-5-phenyl-1,3-oxazole |
| MolecularFormula | C38H28N3OCl |
| Smiles | Clc(cc1)ccc1C(CC1c2ccccc2)=NN1c1ccc(/C=C/c2cc(-c3ncc(-c4ccccc4)o3)ccc2)cc1 |
| InChI | InChI=1S/C38H28ClN3O/c39-33-20-18-29(19-21-33)35-25-36(30-9-3-1-4-10-30)42(41-35)34-22-16-27(17-23-34)14-15-28-8-7-13-32(24-28)38-40-26-37(43-38)31-11-5-2-6-12-31/h1-24,26,36H,25H2/t36-/m1/s1 |
| InChIK | DJKNKWZRCFHDAX-PSXMRANNSA-N |
| TotalMolweight | 578.113 |
| Molweight | 578.113 |
| MonoisotopicMass | 577.192089 |
| CLogP | 9.9006 |
| CLogS | -10.793 |
| H Acceptors | 4 |
| TotalSurfaceArea | 448.46 |
| Relative PSA | 0.089506 |
| PolarSurfaceArea | 41.63 |
| Druglikeness | 2.7998 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55814 |
| Fragments | 1 |
| Non HAtoms | 43 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 35 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - 2-[3-[(E)-2-[4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-5-phenyl-1,3-oxazole | 2 - 2-[3-[(E)-2-[4-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]ethenyl]phenyl]-5-phenyl-1,3-oxazole
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