1-(3-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 123655
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: c1(c(n(nc1)c1cc(F)ccc1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H9FN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-3-8(12)5-9/h2-6H,1H3,(H,15,16)
• InChIKey: NMYPNJABHZPXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(3-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162218008
• PubChem CID: 22227953

CALCULATED PROPERTIES

• Acid pKa: 3.252629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18274353
• LogD (pH = 7.4): -1.3796141
• Log P: 2.0589106
• Molar Refractivity: 57.042 cm^3
• Polarizability: 21.209955 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true