(4Z)-4-[(2-benzoyl-4-chlorophenyl)hydrazinylidene]-5-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
Formula:C31H19N6O4ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4Z)-4-[(2-benzoyl-4-chlorophenyl)hydrazinylidene]-5-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is not a drug-like molecule.
| MolName | (4Z)-4-[(2-benzoyl-4-chlorophenyl)hydrazinylidene]-5-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one |
| MolecularFormula | C31H19N6O4ClS |
| Smiles | [O-][N+](c(cc1)ccc1C(/C(/C1=O)=N/Nc(ccc(Cl)c2)c2C(c2ccccc2)=O)=NN1c1nc(-c2ccccc2)cs1)=O |
| InChI | InChI=1S/C31H19ClN6O4S/c32-22-13-16-25(24(17-22)29(39)21-9-5-2-6-10-21)34-35-28-27(20-11-14-23(15-12-20)38(41)42)36-37(30(28)40)31-33-26(18-43-31)19-7-3-1-4-8-19/h1-18,34H |
| InChIK | XIMDCPWMQSQGPT-UHFFFAOYSA-N |
| TotalMolweight | 607.049 |
| Molweight | 607.049 |
| MonoisotopicMass | 606.087701 |
| CLogP | 7.7691 |
| CLogS | -9.105 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 435.79 |
| Relative PSA | 0.28881 |
| PolarSurfaceArea | 161.08 |
| Druglikeness | 1.1075 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44186 |
| Fragments | 1 |
| Non HAtoms | 43 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (4Z)-4-[(2-benzoyl-4-chlorophenyl)hydrazinylidene]-5-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one | 2 - (4Z)-4-[(2-benzoyl-4-chlorophenyl)hydrazinylidene]-5-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off