3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-fluorobenzoic acid

• ChemBase ID: 18723
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: n1(c2cc(C(=O)O)ccc2F)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C12H11FN2O2/c1-7-5-8(2)15(14-7)11-6-9(12(16)17)3-4-10(11)13/h3-6H,1-2H3,(H,16,17)
• InChIKey: JOBXEHUVOYPOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-4-fluorobenzoic acid
• Synonyms: 3-(3,5-Dimethyl-pyrazol-1-yl)-4-fluoro-benzoic acid

Database IDs

• MDL Number: MFCD08146582
• PubChem SID: 160982030
• PubChem CID: 6504208

CALCULATED PROPERTIES

• Acid pKa: 4.120999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7639909
• LogD (pH = 7.4): -0.916034
• Log P: 1.8927672
• Molar Refractivity: 61.6335 cm^3
• Polarizability: 22.960041 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false