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

• ChemBase ID: 282937
• Molecular Formular: C6H5ClF2N2O2
• Molecular Mass: 210.5659064
• Monoisotopic Mass: 210.00076153
• SMILES: c1(c(c(n[nH]1)C)C(=O)O)C(F)(F)Cl
• Canonical SMILES: OC(=O)c1c(C)n[nH]c1C(Cl)(F)F
• InChI: InChI=1S/C6H5ClF2N2O2/c1-2-3(5(12)13)4(11-10-2)6(7,8)9/h1H3,(H,10,11)(H,12,13)
• InChIKey: JKIBCUBDWMUBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorodifluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(chlorodifluoromethyl)-5-methyl-2H-pyrazole-4-carboxylic acid
• Synonyms: 5-(chlorodifluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22375435
• PubChem SID: 180668468
• PubChem CID: 66685048

CALCULATED PROPERTIES

• Acid pKa: 3.1779394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2958286
• LogD (pH = 7.4): -2.3892238
• Log P: 0.85542196
• Molar Refractivity: 42.2791 cm^3
• Polarizability: 14.933446 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 1.305

Product Information

• Purity: 95%