3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 240606
• Molecular Formular: C10H6F2N2O2
• Molecular Mass: 224.1636464
• Monoisotopic Mass: 224.03973388
• SMILES: c1(c(C(=O)O)c[nH]n1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1n[nH]cc1C(=O)O)F
• InChI: InChI=1S/C10H6F2N2O2/c11-6-2-1-3-7(12)8(6)9-5(10(15)16)4-13-14-9/h1-4H,(H,13,14)(H,15,16)
• InChIKey: SHESNFSYTYOFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(2,6-difluorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10691076
• PubChem SID: 164296516
• PubChem CID: 33787245

CALCULATED PROPERTIES

• Acid pKa: 3.3657408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13126542
• LogD (pH = 7.4): -1.1582812
• Log P: 2.2534924
• Molar Refractivity: 52.1986 cm^3
• Polarizability: 19.885324 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%