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

• ChemBase ID: 16599
• Molecular Formular: C10H12F3N3O2
• Molecular Mass: 263.2163896
• Monoisotopic Mass: 263.0881613
• SMILES: n12C(CC(Nc1cc(n2)C(=O)O)CC)C(F)(F)F
• Canonical SMILES: CCC1CC(n2c(N1)cc(n2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C10H12F3N3O2/c1-2-5-3-7(10(11,12)13)16-8(14-5)4-6(15-16)9(17)18/h4-5,7,14H,2-3H2,1H3,(H,17,18)
• InChIKey: CTQFVKBPWOPYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07391219
• PubChem SID: 160979906
• PubChem CID: 6486724

CALCULATED PROPERTIES

• Acid pKa: 3.9164445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25593114
• LogD (pH = 7.4): -1.3577272
• Log P: 1.8490038
• Molar Refractivity: 68.2522 cm^3
• Polarizability: 20.502205 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