[5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate
Basic information
- CAS
955964-18-8- Standard SMILES
Cn1nc(C(F)(F)F)c(COC(=O)c2ccc(Cl)cc2)c1Oc1ccc(Cl)cc1- InChIKey
AQISITOLJNJMPQ-UHFFFAOYSA-N- Molecular formula
- C19H13Cl2F3N2O3
- Average molar mass
- 445.2 g/mol
Names & identifiers
- Preferred name
- [5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate
- IUPAC
- [5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate
- English name
- [5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 4-chlorobenzenecarboxylate
- Molecular formula
- C19H13Cl2F3N2O3
- Molecular weight
- 445.22
Names & synonyms
955964-18-8[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 4-chlorobenzenecarboxylate[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 4-chlorobenzoate(5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl 4-chlorobenzoateCHEMBL4971583AKOS0050925925G-310S[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl4-chlorobenzoateBenzoic acid, 4-chloro-, [5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl ester
Database identifiers
- CAS
955964-18-8- ChEMBL
CHEMBL4971583
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 553
Physicochemical properties
- Boiling point
- 486.4 · 486.4±45.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- pka
- -1.9 · -1.90±0.10(Predicted)
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Compound notes
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