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

• ChemBase ID: 18481
• Molecular Formular: C12H6F3N3O2S
• Molecular Mass: 313.2551496
• Monoisotopic Mass: 313.01328211
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)c1sccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1cccs1
• InChI: InChI=1S/C12H6F3N3O2S/c13-12(14,15)9-4-6(8-2-1-3-21-8)16-10-5-7(11(19)20)17-18(9)10/h1-5H,(H,19,20)
• InChIKey: CVWQXSRDDMGZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00413338
• PubChem SID: 160981788
• PubChem CID: 755339

CALCULATED PROPERTIES

• Acid pKa: 3.1326911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9640274
• LogD (pH = 7.4): -0.15210465
• Log P: 3.3044791
• Molar Refractivity: 78.1631 cm^3
• Polarizability: 25.652285 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