(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
Formula:C20H16N4O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-4-[(2,4-dichlorophenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one |
| MolecularFormula | C20H16N4O4Cl2 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C1=C\c(ccc(Cl)c2)c2Cl)=O)N=C1N1CCOCC1)=O |
| InChI | InChI=1S/C20H16Cl2N4O4/c21-14-2-1-13(18(22)12-14)11-17-19(24-7-9-30-10-8-24)23-25(20(17)27)15-3-5-16(6-4-15)26(28)29/h1-6,11-12H,7-10H2 |
| InChIK | KRJDUYXMXJCCDR-UHFFFAOYSA-N |
| TotalMolweight | 447.277 |
| Molweight | 447.277 |
| MonoisotopicMass | 446.05486 |
| CLogP | 3.0088 |
| CLogS | -4.619 |
| H Acceptors | 8 |
| TotalSurfaceArea | 311.6 |
| Relative PSA | 0.23129 |
| PolarSurfaceArea | 90.96 |
| Druglikeness | -0.38045 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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