3-[1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 115022
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1c(F)cccc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccccc1F
• InChI: InChI=1S/C14H15FN2O2/c1-9-11(7-8-14(18)19)10(2)17(16-9)13-6-4-3-5-12(13)15/h3-6H,7-8H2,1-2H3,(H,18,19)
• InChIKey: DNIIQRHJPOPMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• Synonyms: 3-[1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD09730698
• PubChem SID: 162099723
• PubChem CID: 16783970

CALCULATED PROPERTIES

• Acid pKa: 4.2740064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3323793
• LogD (pH = 7.4): -0.39074433
• Log P: 2.378319
• Molar Refractivity: 70.2859 cm^3
• Polarizability: 26.64818 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.055

Product Information

• Purity: 95+%