3-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 60564
• Molecular Formular: C13H13FN2O2
• Molecular Mass: 248.2529232
• Monoisotopic Mass: 248.09610589
• SMILES: n1(cc(c(n1)c1ccc(cc1)F)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1cn(nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C13H13FN2O2/c1-16-8-10(4-7-12(17)18)13(15-16)9-2-5-11(14)6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)
• InChIKey: VBHRQBGPQYDHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]propanoic acid
• Synonyms: 3-[3-(4-Fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-propanoic acid

Database IDs

• MDL Number: MFCD11900109
• PubChem SID: 162026305
• PubChem CID: 39096141

CALCULATED PROPERTIES

• Acid pKa: 4.2254996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.361674
• LogD (pH = 7.4): -0.35879213
• Log P: 2.6592004
• Molar Refractivity: 75.8506 cm^3
• Polarizability: 25.53868 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false