HuagongsheHuagongshe Chemistry Print Report · For research reference only
CID 6842478
1H-Pyrazole-4,5-dione, 1-[4-(4-methoxyphenyl)-2-thiazolyl]-3-methyl-, 4-[2-(5-chloro-2-methylphenyl)hydrazone] · 4-[(5-chloro-2-methylphenyl)hydrazono]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one · (4Z)-4-[2-(5-chloro-2-methylphenyl)hydrazinylidene]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
Identifiers & Physical Properties
| CAS No. | 314759-66-5 |
|---|---|
| Molecular formula | C21H18ClN5O2S |
| Average molar mass | 439.9 g/mol |
| SMILES | COc1ccc(-c2csc(N3N=C(C)C(=NNc4cc(Cl)ccc4C)C3=O)n2)cc1 |
| InChIKey | MMLIWTBSECJQIQ-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 5.2 |
|---|---|
| Topological polar surface area | 107 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 5 |
| Heavy atoms | 30 |
| Formal charge | 0 |
| Complexity | 697 |
| Boiling point | 583.313±60.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.415±0.14 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 7.580±0.40(predicted) |