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

• ChemBase ID: 18566
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(nn(c(c1)C)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c1-4-2-5(7(8,9)10)11-12(4)3-6(13)14/h2H,3H2,1H3,(H,13,14)
• InChIKey: RBHQAIFXLJIFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00297315
• PubChem SID: 160981873
• PubChem CID: 596118

CALCULATED PROPERTIES

• Acid pKa: 3.2393627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8990246
• LogD (pH = 7.4): -2.0961332
• Log P: 1.3423493
• Molar Refractivity: 51.7974 cm^3
• Polarizability: 14.693819 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%