(3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-fluorobenzoate
Basic information
- CAS
65441-88-5- Standard SMILES
CC1(OC(=O)c2ccc(F)cc2)CC(C)(C)[N+]([O-])=N1- InChIKey
WVXGRVASSFIWFK-UHFFFAOYSA-N- Molecular formula
- C13H15FN2O3
- Average molar mass
- 266.27 g/mol
- Monoisotopic mass
- 266.10667051
Names & identifiers
- Preferred name
- (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-fluorobenzoate
- IUPAC
- (3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-fluorobenzoate
Names & synonyms
65441-88-5NSC265476(3,5,5-trimethyl-1-oxido-4H-pyrazol-1-ium-3-yl) 4-fluorobenzoateDTXSID20313003NSC-2654763,5,5-Trimethyl-1-oxo-4,5-dihydro-3H-1lambda~5~-pyrazol-3-yl 4-fluorobenzoate
Database identifiers
- CAS
65441-88-5- PubChem CID
- 319855
- DTXSID
DTXSID20313003
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 403
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Compound notes
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