(4Z)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
Formula:C20H17N5O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one is not a drug-like molecule.
| MolName | (4Z)-5-morpholin-4-yl-2-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]pyrazol-3-one |
| MolecularFormula | C20H17N5O6 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C1=C\c2cccc([N+]([O-])=O)c2)=O)N=C1N1CCOCC1)=O |
| InChI | InChI=1S/C20H17N5O6/c26-20-18(13-14-2-1-3-17(12-14)25(29)30)19(22-8-10-31-11-9-22)21-23(20)15-4-6-16(7-5-15)24(27)28/h1-7,12-13H,8-11H2 |
| InChIK | UPDKHKBGAGMXEM-UHFFFAOYSA-N |
| TotalMolweight | 423.384 |
| Molweight | 423.384 |
| MonoisotopicMass | 423.117885 |
| CLogP | 0.8752 |
| CLogS | -3.607 |
| H Acceptors | 11 |
| TotalSurfaceArea | 304.43 |
| Relative PSA | 0.33666 |
| PolarSurfaceArea | 136.78 |
| Druglikeness | -0.4245 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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