5-fluoro-2-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 50219
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(c(n2nccc2)ccc(c1)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)n1cccn1
• InChI: InChI=1S/C10H7FN2O2/c11-7-2-3-9(8(6-7)10(14)15)13-5-1-4-12-13/h1-6H,(H,14,15)
• InChIKey: BTTTZTDHHFSDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(pyrazol-1-yl)benzoic acid
• Synonyms: 5-Fluoro-2-(1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09054728
• PubChem SID: 162054982
• PubChem CID: 43313084

CALCULATED PROPERTIES

• Acid pKa: 3.0664139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5680955
• LogD (pH = 7.4): -1.6104892
• Log P: 1.6643527
• Molar Refractivity: 51.8923 cm^3
• Polarizability: 19.454771 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