1-(3-fluorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 263177
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: n1c(ccn1c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-7-2-1-3-8(6-7)13-5-4-9(12-13)10(14)15/h1-6H,(H,14,15)
• InChIKey: AXDRYXSIVKHKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692743
• PubChem SID: 164319087
• PubChem CID: 43123854

CALCULATED PROPERTIES

• Acid pKa: 3.1649046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.065383635
• LogD (pH = 7.4): -1.2062835
• Log P: 2.2451994
• Molar Refractivity: 51.5203 cm^3
• Polarizability: 19.463106 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%