(4Z)-4-[(4-chlorophenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
Formula:C20H17N4O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-chlorophenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one is a drug-like molecule.
| MolName | (4Z)-4-[(4-chlorophenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one |
| MolecularFormula | C20H17N4O4Cl |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C1=C\c(cc2)ccc2Cl)=O)N=C1N1CCOCC1)=O |
| InChI | InChI=1S/C20H17ClN4O4/c21-15-3-1-14(2-4-15)13-18-19(23-9-11-29-12-10-23)22-24(20(18)26)16-5-7-17(8-6-16)25(27)28/h1-8,13H,9-12H2 |
| InChIK | HWLFXXQFOWNYRC-UHFFFAOYSA-N |
| TotalMolweight | 412.832 |
| Molweight | 412.832 |
| MonoisotopicMass | 412.093833 |
| CLogP | 2.4028 |
| CLogS | -3.883 |
| H Acceptors | 8 |
| TotalSurfaceArea | 296.18 |
| Relative PSA | 0.24333 |
| PolarSurfaceArea | 90.96 |
| Druglikeness | -0.38045 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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