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

• ChemBase ID: 13031
• Molecular Formular: C12H16F3N3O2
• Molecular Mass: 291.2695496
• Monoisotopic Mass: 291.11946143
• SMILES: n12c(NC(CC1C(F)(F)F)C(C)(C)C)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2n(n1)C(CC(N2)C(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O2/c1-11(2,3)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,5H2,1-3H3,(H,19,20)
• InChIKey: YKJBBJYORBOEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5-tert-Butyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 436088-41-4
• MDL Number: MFCD03044656
• PubChem SID: 160976338
• PubChem CID: 5767464

CALCULATED PROPERTIES

• Acid pKa: 3.9164035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99888796
• LogD (pH = 7.4): -0.61476296
• Log P: 2.5919774
• Molar Refractivity: 77.1219 cm^3
• Polarizability: 24.074497 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