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

• ChemBase ID: 241423
• Molecular Formular: C10H6F2N2O2
• Molecular Mass: 224.1636464
• Monoisotopic Mass: 224.03973388
• SMILES: n1(ncc(c1)C(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H6F2N2O2/c11-7-1-2-9(8(12)3-7)14-5-6(4-13-14)10(15)16/h1-5H,(H,15,16)
• InChIKey: WJPQZDCOLISRIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09939211
• PubChem SID: 164297333
• PubChem CID: 14994496

CALCULATED PROPERTIES

• Acid pKa: 3.4154603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.073100336
• LogD (pH = 7.4): -1.3975405
• Log P: 2.002051
• Molar Refractivity: 52.1087 cm^3
• Polarizability: 19.255428 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%