1-(2,6-difluorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 282962
• Molecular Formular: C10H6F2N2O2
• Molecular Mass: 224.1636464
• Monoisotopic Mass: 224.03973388
• SMILES: n1(nc(cc1)C(=O)O)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1n1ccc(n1)C(=O)O)F
• InChI: InChI=1S/C10H6F2N2O2/c11-6-2-1-3-7(12)9(6)14-5-4-8(13-14)10(15)16/h1-5H,(H,15,16)
• InChIKey: IHKPPGXEMNAVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,6-difluorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2,6-difluorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11193769
• PubChem SID: 180668493
• PubChem CID: 28974725

CALCULATED PROPERTIES

• Acid pKa: 3.164419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.076912686
• LogD (pH = 7.4): -1.0636529
• Log P: 2.3879015
• Molar Refractivity: 51.7367 cm^3
• Polarizability: 19.26777 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%