HuagongsheHuagongshe Chemistry Print Report · For research reference only
[4-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl] 4-methylbenzoate
4-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}phenyl 4-methylbenzoate
![[4-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl] 4-methylbenzoate molecular structure](/img/chemical/178932905.png)
Identifiers & Physical Properties
| CAS No. | 382164-78-5 |
|---|---|
| Molecular formula | C26H23N3O3 |
| Average molar mass | 425.5 g/mol |
| SMILES | Cc1ccc(C(=O)Oc2ccc(C=Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 |
| InChIKey | SSKDFTSETSERSD-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 5.3 |
|---|---|
| Topological polar surface area | 62.2 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 6 |
| Heavy atoms | 32 |
| Formal charge | 0 |
| Complexity | 739 |
| Boiling point | 575.495±60.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.177±0.14 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 8.048±0.20(predicted) |