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

• ChemBase ID: 278225
• Molecular Formular: C6H4ClF3N2O2
• Molecular Mass: 228.5563696
• Monoisotopic Mass: 227.99133972
• SMILES: c1(c(c(n(n1)C)C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2O2/c1-12-3(5(13)14)2(7)4(11-12)6(8,9)10/h1H3,(H,13,14)
• InChIKey: JXWXOYNVUAWUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128694-71-3
• MDL Number: MFCD03419669
• PubChem SID: 164334135
• PubChem CID: 7018461

CALCULATED PROPERTIES

• Acid pKa: 3.1713254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4577573
• LogD (pH = 7.4): -1.6039196
• Log P: 1.8464334
• Molar Refractivity: 52.5016 cm^3
• Polarizability: 15.006428 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%