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

• ChemBase ID: 14504
• Molecular Formular: C12H10F3N3O3
• Molecular Mass: 301.2213096
• Monoisotopic Mass: 301.06742586
• SMILES: n12c(NC(CC1C(F)(F)F)c1ccco1)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)NC(CC2C(F)(F)F)c1ccco1
• InChI: InChI=1S/C12H10F3N3O3/c13-12(14,15)9-4-6(8-2-1-3-21-8)16-10-5-7(11(19)20)17-18(9)10/h1-3,5-6,9,16H,4H2,(H,19,20)
• InChIKey: HTGYRHUXRYMVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01975208
• PubChem SID: 160977811
• PubChem CID: 5728633

CALCULATED PROPERTIES

• Acid pKa: 3.916028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16110687
• LogD (pH = 7.4): -1.4524566
• Log P: 1.7543932
• Molar Refractivity: 75.9831 cm^3
• Polarizability: 23.333763 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false