1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115036
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C12H11FN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-6-4-3-5-9(10)13/h3-6H,1-2H3,(H,16,17)
• InChIKey: OSYBBCSASBLDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07021455
• PubChem SID: 162101118
• PubChem CID: 16413305

CALCULATED PROPERTIES

• Acid pKa: 3.2104082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25337443
• LogD (pH = 7.4): -1.2817034
• Log P: 1.7816614
• Molar Refractivity: 61.6335 cm^3
• Polarizability: 22.967865 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.879

Product Information

• Purity: 95+%