1-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 123659
• Molecular Formular: C11H8ClFN2O2
• Molecular Mass: 254.6448232
• Monoisotopic Mass: 254.02583341
• SMILES: n1(c(c(cn1)C(=O)O)C)c1cc(ccc1Cl)F
• Canonical SMILES: Fc1ccc(c(c1)n1ncc(c1C)C(=O)O)Cl
• InChI: InChI=1S/C11H8ClFN2O2/c1-6-8(11(16)17)5-14-15(6)10-4-7(13)2-3-9(10)12/h2-5H,1H3,(H,16,17)
• InChIKey: XRHSEDJOWBGNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218012
• PubChem CID: 45491726

CALCULATED PROPERTIES

• Acid pKa: 3.2520633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42116725
• LogD (pH = 7.4): -0.77559674
• Log P: 2.6629553
• Molar Refractivity: 61.8468 cm^3
• Polarizability: 23.161196 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true