(3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate
Basic information
- CAS
65441-80-7- Standard SMILES
CC1(C)CC(C)(OC(=O)c2ccc(F)cc2)N=N1- InChIKey
IDNLBQHBHUWHFP-UHFFFAOYSA-N- Molecular formula
- C13H15FN2O2
- Average molar mass
- 250.27 g/mol
- Monoisotopic mass
- 250.11175589
Names & identifiers
- Preferred name
- (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate
- IUPAC
- (3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoate
Names & synonyms
65441-80-7NSC265475(3,5,5-trimethyl-4H-pyrazol-3-yl) 4-fluorobenzoateDTXSID60313002NSC-2654753,5,5-Trimethyl-4,5-dihydro-3H-pyrazol-3-yl 4-fluorobenzoate
Database identifiers
- CAS
65441-80-7- PubChem CID
- 319854
- DTXSID
DTXSID60313002
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 51 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 362
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Compound notes
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