(4E)-5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
Formula:C30H20N8O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is not a drug-like molecule.
| MolName | (4E)-5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one |
| MolecularFormula | C30H20N8O3S |
| Smiles | [O-][N+](c(cc1)ccc1C(/C(/C1=O)=N\Nc(cc2)ccc2/N=N/c2ccccc2)=NN1c1nc(-c2ccccc2)cs1)=O |
| InChI | InChI=1S/C30H20N8O3S/c39-29-28(35-34-24-15-13-23(14-16-24)33-32-22-9-5-2-6-10-22)27(21-11-17-25(18-12-21)38(40)41)36-37(29)30-31-26(19-42-30)20-7-3-1-4-8-20/h1-19,34H |
| InChIK | DPCAVQLZFKLJKV-UHFFFAOYSA-N |
| TotalMolweight | 572.608 |
| Molweight | 572.608 |
| MonoisotopicMass | 572.137907 |
| CLogP | 8.2353 |
| CLogS | -8.761 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 425.64 |
| Relative PSA | 0.31914 |
| PolarSurfaceArea | 168.73 |
| Druglikeness | -3.59 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; azo |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 1 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one | 2 - (4E)-5-(4-nitrophenyl)-4-[(4-phenyldiazenylphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
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