1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 256580
• Molecular Formular: C12H10F2N2O2
• Molecular Mass: 252.2168064
• Monoisotopic Mass: 252.07103401
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C12H10F2N2O2/c1-6-11(12(17)18)7(2)16(15-6)10-4-3-8(13)5-9(10)14/h3-5H,1-2H3,(H,17,18)
• InChIKey: XMTWMAIWNVBBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09731755
• PubChem SID: 164312490
• PubChem CID: 16785013

CALCULATED PROPERTIES

• Acid pKa: 3.2103972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11067311
• LogD (pH = 7.4): -1.1390016
• Log P: 1.9243803
• Molar Refractivity: 61.8499 cm^3
• Polarizability: 22.736298 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%