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

• ChemBase ID: 282947
• Molecular Formular: C7H4ClF5N2O2
• Molecular Mass: 278.563876
• Monoisotopic Mass: 277.98814616
• SMILES: c1(c(nn(c1C(F)(Cl)F)C)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(nn(c1C(Cl)(F)F)C)C(F)(F)F
• InChI: InChI=1S/C7H4ClF5N2O2/c1-15-4(6(8,9)10)2(5(16)17)3(14-15)7(11,12)13/h1H3,(H,16,17)
• InChIKey: ABTGULRUPQHWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392260
• PubChem SID: 180668478
• PubChem CID: 73994610

CALCULATED PROPERTIES

• Acid pKa: 3.190866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04101601
• LogD (pH = 7.4): -1.1201192
• Log P: 2.3269238
• Molar Refractivity: 58.5053 cm^3
• Polarizability: 16.720938 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.168

Product Information

• Purity: 95%