5-(propan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 13027
• Molecular Formular: C11H10F3N3O2
• Molecular Mass: 273.2112096
• Monoisotopic Mass: 273.07251124
• SMILES: n12c(nc(cc1C(F)(F)F)C(C)C)cc(n2)C(=O)O
• Canonical SMILES: CC(c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C11H10F3N3O2/c1-5(2)6-3-8(11(12,13)14)17-9(15-6)4-7(16-17)10(18)19/h3-5H,1-2H3,(H,18,19)
• InChIKey: AXYZDEYBQFUMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5-Isopropyl-7-trifluoromethyl-pyrazolo-[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03044653
• PubChem SID: 160976334
• PubChem CID: 845436

CALCULATED PROPERTIES

• Acid pKa: 3.1331651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5290649
• LogD (pH = 7.4): -0.5873748
• Log P: 2.8691478
• Molar Refractivity: 70.3019 cm^3
• Polarizability: 21.592613 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false