(E)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
Formula:C30H23N3O3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C30H23N3O3 |
| Smiles | [O-][N+](c1cc(C(/C=C/c(cc2)ccc2N(C(C2)c3ccccc3)N=C2c2ccccc2)=O)ccc1)=O |
| InChI | InChI=1S/C30H23N3O3/c34-30(25-12-7-13-27(20-25)33(35)36)19-16-22-14-17-26(18-15-22)32-29(24-10-5-2-6-11-24)21-28(31-32)23-8-3-1-4-9-23/h1-20,29H,21H2/t29-/m0/s1 |
| InChIK | XFZTXBOQTJESAL-LJAQVGFWSA-N |
| TotalMolweight | 473.531 |
| Molweight | 473.531 |
| MonoisotopicMass | 473.173942 |
| CLogP | 5.8446 |
| CLogS | -7.233 |
| H Acceptors | 6 |
| TotalSurfaceArea | 366.49 |
| Relative PSA | 0.15968 |
| PolarSurfaceArea | 78.49 |
| Druglikeness | -1.5655 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one | 2 - (E)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
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