5-(propan-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 13030
• Molecular Formular: C11H14F3N3O2
• Molecular Mass: 277.2429696
• Monoisotopic Mass: 277.10381136
• SMILES: n12c(NC(CC1C(F)(F)F)C(C)C)cc(n2)C(=O)O
• Canonical SMILES: CC(C1CC(n2c(N1)cc(n2)C(=O)O)C(F)(F)F)C
• InChI: InChI=1S/C11H14F3N3O2/c1-5(2)6-3-8(11(12,13)14)17-9(15-6)4-7(16-17)10(18)19/h4-6,8,15H,3H2,1-2H3,(H,18,19)
• InChIKey: DYFYZGAIKLZWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5-Isopropyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03044655
• PubChem SID: 160976337
• PubChem CID: 5767463

CALCULATED PROPERTIES

• Acid pKa: 3.9164236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62089545
• LogD (pH = 7.4): -0.9927591
• Log P: 2.2139766
• Molar Refractivity: 72.7238 cm^3
• Polarizability: 22.284967 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false