5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
Basic information
- CAS
321553-30-4- Standard SMILES
Cn1nc(C(F)(F)F)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1SCc1ccc(Cl)cc1- InChIKey
MVILFOOETZKOPT-UHFFFAOYSA-N- Molecular formula
- C20H14ClF6N3OS
- Average molar mass
- 493.9 g/mol
Names & identifiers
- Preferred name
- 5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
- IUPAC
- 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
- English name
- 5-[(4-Chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
- Molecular formula
- C20H14ClF6N3OS
- Molecular weight
- 493.85
Names & synonyms
321553-30-45-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamideMLS000325772GNF-Pf-2324CHEMBL577419HMS2402I20AKOS0050874753F-331SSMR0001697151H-Pyrazole-4-carboxamide, 5-[[(4-chlorophenyl)methyl]thio]-1-methyl-3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-
Database identifiers
- CAS
321553-30-4- ChEMBL
CHEMBL577419
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 72.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 644
Physicochemical properties
- Boiling point
- 478.1 · 478.1±45.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 10.57 · 10.57±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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