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

• ChemBase ID: 19260
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
• InChIKey: AQUQLOWJSBFHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128694-63-3
• MDL Number: MFCD02090853
• PubChem SID: 160982567
• PubChem CID: 606540

CALCULATED PROPERTIES

• Acid pKa: 3.2617347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97677124
• LogD (pH = 7.4): -2.1915512
• Log P: 1.2423887
• Molar Refractivity: 47.6968 cm^3
• Polarizability: 12.934113 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.45376
• Hydrophobicity(logP): 1.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%