1,3-dimethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282920
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(c(c(nn1C)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(C)nn(c1C(F)(F)F)C
• InChI: InChI=1S/C7H7F3N2O2/c1-3-4(6(13)14)5(7(8,9)10)12(2)11-3/h1-2H3,(H,13,14)
• InChIKey: GOHHCEGCQPODCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 1,3-dimethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22196670
• PubChem SID: 180668451
• PubChem CID: 68954028

CALCULATED PROPERTIES

• Acid pKa: 3.1297052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4001433
• LogD (pH = 7.4): -2.476189
• Log P: 0.8326563
• Molar Refractivity: 52.6603 cm^3
• Polarizability: 14.612179 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.339

Product Information

• Purity: 95%