3-(3,4-difluorophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114045
• Molecular Formular: C10H6F2N2O2
• Molecular Mass: 224.1636464
• Monoisotopic Mass: 224.03973388
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1cc(ccc1F)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H6F2N2O2/c11-6-2-1-5(3-7(6)12)8-4-9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
• InChIKey: ZRBZHCIHCLBBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3,4-difluorophenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(3,4-difluorophenyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652620
• PubChem SID: 162098953
• PubChem CID: 3926085

CALCULATED PROPERTIES

• Acid pKa: 3.4904613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16852967
• LogD (pH = 7.4): -1.2057594
• Log P: 2.1734934
• Molar Refractivity: 52.0761 cm^3
• Polarizability: 19.870157 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.439

Product Information

• Purity: 95+%