5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 35809
• Molecular Formular: C9H6F3N3O2
• Molecular Mass: 245.1580496
• Monoisotopic Mass: 245.04121111
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)O
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13-15)8(16)17/h2-3H,1H3,(H,16,17)
• InChIKey: DAMOOHCQZZFUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 5-Methyl-7-(trifluoromethyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 695191-64-1
• MDL Number: MFCD02253977
• PubChem SID: 160999116
• PubChem CID: 4572525

CALCULATED PROPERTIES

• Acid pKa: 3.4665267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.785438
• LogD (pH = 7.4): -2.1457422
• Log P: 1.2397753
• Molar Refractivity: 61.4725 cm^3
• Polarizability: 18.03869 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.821

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%