Basic information
- CAS
17605-88-8- Standard SMILES
Cc1cc(C)n(C(=O)c2ccc(C(F)(F)F)cc2)n1- InChIKey
JMQNNAQAKURVMD-UHFFFAOYSA-N- Molecular formula
- C13H11F3N2O
- Average molar mass
- 268.23 g/mol
- Monoisotopic mass
- 268.08234746
Names & identifiers
- Preferred name
- Pyrazole, 3,5-dimethyl-1-(p-trifluoromethylbenzoyl)-
- IUPAC
- (3,5-dimethylpyrazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone
- English name
- 3,5-Dimethyl-1-[4-(trifluoromethyl)benzoyl]-1H-pyrazole
- Molecular formula
- C13H11F3N2O
- Molecular weight
- 268.23
Names & synonyms
17605-88-8Pyrazole, 3,5-dimethyl-1-(p-trifluoromethylbenzoyl)-(3,5-dimethylpyrazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone3,5-Dimethyl-1-[4-(trifluoromethyl)benzoyl]-1H-pyrazoleBRN 06729463,5-Dimethyl-1-(p-trifluoromethylbenzoyl)pyrazoleDTXSID40170074(3,5-Dimethyl-1H-pyrazol-1-yl)[4-(trifluoromethyl)phenyl]methanoneMethanone, (3,5-dimethyl-1H-pyrazol-1-yl)[4-(trifluoromethyl)phenyl]-
Database identifiers
- CAS
17605-88-8- PubChem CID
- 205205
- DTXSID
DTXSID40170074- Nikkaji
- J51.224I
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Melting point
- 44 · 44-46 °C
- Boiling point
- 363.9 · 363.9±52.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- -0.89 · -0.89±0.12(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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