5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 233134
• Molecular Formular: C11H8ClFN2O2
• Molecular Mass: 254.6448232
• Monoisotopic Mass: 254.02583341
• SMILES: c1(n(nc(c1C(=O)O)C)c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1Cl)C(=O)O)C
• InChI: InChI=1S/C11H8ClFN2O2/c1-6-9(11(16)17)10(12)15(14-6)8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17)
• InChIKey: HFVCCRIZAJWJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
• Synonyms: 5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06382866
• PubChem SID: 164289044
• PubChem CID: 2474321

CALCULATED PROPERTIES

• Acid pKa: 3.111633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.076142065
• LogD (pH = 7.4): -1.1540109
• Log P: 2.3097746
• Molar Refractivity: 61.2897 cm^3
• Polarizability: 23.204424 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.597

Product Information

• Purity: 95%