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

• ChemBase ID: 122183
• Molecular Formular: C16H12F3N3O2
• Molecular Mass: 335.2805896
• Monoisotopic Mass: 335.0881613
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)c1ccc(cc1)CC)C(F)(F)F
• Canonical SMILES: CCc1ccc(cc1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H12F3N3O2/c1-2-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24/h3-8H,2H2,1H3,(H,23,24)
• InChIKey: MKDOXRWEOJRIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• PubChem SID: 162216536
• PubChem CID: 4771477

CALCULATED PROPERTIES

• Acid pKa: 3.1328142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1449583
• LogD (pH = 7.4): 1.0287521
• Log P: 4.485321
• Molar Refractivity: 90.9154 cm^3
• Polarizability: 30.369959 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true