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

• ChemBase ID: 274688
• Molecular Formular: C11H8F2N2O2
• Molecular Mass: 238.1902264
• Monoisotopic Mass: 238.05538395
• SMILES: c1(c(nn(c1)C)c1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)c1nn(cc1C(=O)O)C
• InChI: InChI=1S/C11H8F2N2O2/c1-15-5-8(11(16)17)10(14-15)7-3-2-6(12)4-9(7)13/h2-5H,1H3,(H,16,17)
• InChIKey: VGUNYHHEBPOGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11180206
• PubChem SID: 164330598
• PubChem CID: 43141375

CALCULATED PROPERTIES

• Acid pKa: 3.3669364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25382492
• LogD (pH = 7.4): -1.0349057
• Log P: 2.3771684
• Molar Refractivity: 67.4146 cm^3
• Polarizability: 21.61963 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.849

Product Information

• Purity: 95%