2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 60314
• Molecular Formular: C7H6ClF3N2O2
• Molecular Mass: 242.5829496
• Monoisotopic Mass: 242.00698978
• SMILES: n1(c(c(c(n1)C(F)(F)F)Cl)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)Cl)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)
• InChIKey: IZBZQUREHISXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid; [4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD01114909
• PubChem SID: 162026055
• PubChem CID: 1876853

CALCULATED PROPERTIES

• Acid pKa: 2.8799448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6245277
• LogD (pH = 7.4): -1.5408591
• Log P: 1.946394
• Molar Refractivity: 56.6022 cm^3
• Polarizability: 16.7473 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.7

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%