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

• ChemBase ID: 123653
• Molecular Formular: C11H8F2N2O2
• Molecular Mass: 238.1902264
• Monoisotopic Mass: 238.05538395
• SMILES: n1(c(c(cn1)C(=O)O)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H8F2N2O2/c1-6-8(11(16)17)5-14-15(6)10-3-2-7(12)4-9(10)13/h2-5H,1H3,(H,16,17)
• InChIKey: RJBXTZNSOMPKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(2,4-difluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09046309
• PubChem SID: 162218006
• PubChem CID: 16773941

CALCULATED PROPERTIES

• Acid pKa: 3.251562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04029291
• LogD (pH = 7.4): -1.2369634
• Log P: 2.2016125
• Molar Refractivity: 57.2584 cm^3
• Polarizability: 20.99491 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.629

Product Information

• Purity: 95%