HuagongsheHuagongshe Chemistry Print Report · For research reference only
CID 6745834
2-(4-fluorophenyl)-4-[(3-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
Identifiers & Physical Properties
| CAS No. | 352694-48-5 |
|---|---|
| Molecular formula | C17H14FN3O2 |
| Average molar mass | 311.31 g/mol |
| SMILES | CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cccc(O)c1 |
| InChIKey | USHOTBAQBQLFQU-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 64.9 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 3 |
| Heavy atoms | 23 |
| Formal charge | 0 |
| Complexity | 512 |
| Boiling point | 460.245±55.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.311±0.14 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 9.648±0.10(predicted) |