4-[5-[(Z)-[5-oxo-3-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide
Formula:C27H16N3O3Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[5-[(Z)-[5-oxo-3-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide is not a drug-like molecule.
| MolName | 4-[5-[(Z)-[5-oxo-3-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide |
| MolecularFormula | C27H16N3O3Cl3 |
| Smiles | NC(c(cc1)ccc1-c1ccc(/C=C(/C(c2ccccc2)=NN2c(c(Cl)cc(Cl)c3)c3Cl)\C2=O)o1)=O |
| InChI | InChI=1S/C27H16Cl3N3O3/c28-18-12-21(29)25(22(30)13-18)33-27(35)20(24(32-33)16-4-2-1-3-5-16)14-19-10-11-23(36-19)15-6-8-17(9-7-15)26(31)34/h1-14H,(H2,31,34) |
| InChIK | FVMZEBCMPNSTCG-UHFFFAOYSA-N |
| TotalMolweight | 536.801 |
| Molweight | 536.801 |
| MonoisotopicMass | 535.025723 |
| CLogP | 6.631 |
| CLogS | -8.588 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 376.99 |
| Relative PSA | 0.18706 |
| PolarSurfaceArea | 88.9 |
| Druglikeness | 5.4692 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | low |
| Nasty Functions | twice activated DB; polyhalo aromatic ring |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Symmetricatoms | 7 |
| Amides | 1 |
| StereoCon |
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1 - 4-[5-[(Z)-[5-oxo-3-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide | 2 - 4-[5-[(Z)-[5-oxo-3-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide
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