(4E)-5-methyl-4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylpyrazol-3-one
Formula:C25H21N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-methyl-4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylpyrazol-3-one is a drug-like molecule.
| MolName | (4E)-5-methyl-4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-phenylpyrazol-3-one |
| MolecularFormula | C25H21N3O4 |
| Smiles | CC(/C(/C1=O)=C\c(cc(cc2)[N+]([O-])=O)c2OCc2cc(C)ccc2)=NN1c1ccccc1 |
| InChI | InChI=1S/C25H21N3O4/c1-17-7-6-8-19(13-17)16-32-24-12-11-22(28(30)31)14-20(24)15-23-18(2)26-27(25(23)29)21-9-4-3-5-10-21/h3-15H,16H2,1-2H3 |
| InChIK | HWPMIPNJCSFVSU-UHFFFAOYSA-N |
| TotalMolweight | 427.459 |
| Molweight | 427.459 |
| MonoisotopicMass | 427.153207 |
| CLogP | 4.3342 |
| CLogS | -5.582 |
| H Acceptors | 7 |
| TotalSurfaceArea | 326.96 |
| Relative PSA | 0.20957 |
| PolarSurfaceArea | 87.72 |
| Druglikeness | -0.74833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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