N-[(4E)-4-benzylidene-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-nitrobenzamide
Formula:C23H13N4O4Cl3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
N-[(4E)-4-benzylidene-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-nitrobenzamide is not a drug-like molecule.
| MolName | N-[(4E)-4-benzylidene-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-nitrobenzamide |
| MolecularFormula | C23H13N4O4Cl3 |
| Smiles | [O-][N+](c1cccc(C(NC(/C(/C2=O)=C\c3ccccc3)=NN2c(c(Cl)cc(Cl)c2)c2Cl)=O)c1)=O |
| InChI | InChI=1S/C23H13Cl3N4O4/c24-15-11-18(25)20(19(26)12-15)29-23(32)17(9-13-5-2-1-3-6-13)21(28-29)27-22(31)14-7-4-8-16(10-14)30(33)34/h1-12H,(H,27,28,31) |
| InChIK | FZRXPRDBMCHFGR-UHFFFAOYSA-N |
| TotalMolweight | 515.739 |
| Molweight | 515.739 |
| MonoisotopicMass | 514.000237 |
| CLogP | 4.8798 |
| CLogS | -7.102 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 354.15 |
| Relative PSA | 0.23442 |
| PolarSurfaceArea | 107.59 |
| Druglikeness | -0.066645 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro; polyhalo aromatic ring |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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