HuagongsheHuagongshe Chemistry Print Report · For research reference only
[2-Methoxy-4-[[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate
4-({1-[4-(isopropoxycarbonyl)phenyl]-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene}methyl)-2-methoxyphenyl 2-thiophenecarboxylate
![[2-Methoxy-4-[[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate molecular structure](/img/chemical/178819830.png)
Identifiers & Physical Properties
| CAS No. | 445410-78-6 |
|---|---|
| Molecular formula | C27H24N2O6S |
| Average molar mass | 504.6 g/mol |
| SMILES | COc1cc(C=C2C(=O)N(c3ccc(C(=O)OC(C)C)cc3)N=C2C)ccc1OC(=O)c1cccs1 |
| InChIKey | SGITXOLVINGTHU-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 5.4 |
|---|---|
| Topological polar surface area | 123 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 8 |
| Rotatable bonds | 9 |
| Heavy atoms | 36 |
| Formal charge | 0 |
| Complexity | 895 |
| Boiling point | 684.714±65.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.292±0.14 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | -1.651±0.20(predicted) |