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

• ChemBase ID: 257896
• Molecular Formular: C13H13FN2O2
• Molecular Mass: 248.2529232
• Monoisotopic Mass: 248.09610589
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1c(F)cccc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccccc1F
• InChI: InChI=1S/C13H13FN2O2/c1-8-10(7-13(17)18)9(2)16(15-8)12-6-4-3-5-11(12)14/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: DDTXFURAOJJXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042766
• PubChem SID: 164313806
• PubChem CID: 16770482

CALCULATED PROPERTIES

• Acid pKa: 4.1717434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78542775
• LogD (pH = 7.4): -0.908152
• Log P: 1.9206456
• Molar Refractivity: 65.6849 cm^3
• Polarizability: 24.814354 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.245

Product Information

• Purity: 95%