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

• ChemBase ID: 115025
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O2/c1-9-13(7-8-14(18)19)10(2)17(16-9)12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3,(H,18,19)
• InChIKey: UILBACRRPBLJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08310650
• PubChem SID: 162101136
• PubChem CID: 16795862

CALCULATED PROPERTIES

• Acid pKa: 4.15879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.206028
• LogD (pH = 7.4): -0.47937983
• Log P: 2.3281276
• Molar Refractivity: 70.2859 cm^3
• Polarizability: 26.640722 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.057

Product Information

• Purity: 95+%