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

• ChemBase ID: 28396
• Molecular Formular: C6H5F3N2O2
• Molecular Mass: 194.1113096
• Monoisotopic Mass: 194.03031207
• SMILES: c1(cc(nn1C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C6H5F3N2O2/c1-11-4(6(7,8)9)2-3(10-11)5(12)13/h2H,1H3,(H,12,13)
• InChIKey: QMIUBFUPVMQMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 481065-92-3
• MDL Number: MFCD03074319
• PubChem SID: 160991703
• PubChem CID: 1229838

CALCULATED PROPERTIES

• Acid pKa: 3.1519437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0802648
• LogD (pH = 7.4): -2.2111912
• Log P: 1.2423887
• Molar Refractivity: 47.6968 cm^3
• Polarizability: 12.936207 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%