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

• ChemBase ID: 25779
• Molecular Formular: C14H10F3N3O2S
• Molecular Mass: 341.3083096
• Monoisotopic Mass: 341.04458224
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)c1sc(cc1)CC)C(F)(F)F
• Canonical SMILES: CCc1ccc(s1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H10F3N3O2S/c1-2-7-3-4-10(23-7)8-5-11(14(15,16)17)20-12(18-8)6-9(19-20)13(21)22/h3-6H,2H2,1H3,(H,21,22)
• InChIKey: SFBIIGRAKCKHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04045306
• PubChem SID: 160989086
• PubChem CID: 4769212

CALCULATED PROPERTIES

• Acid pKa: 3.1326926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0544572
• LogD (pH = 7.4): 0.93832487
• Log P: 4.3949084
• Molar Refractivity: 87.7434 cm^3
• Polarizability: 29.184986 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false