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

• ChemBase ID: 11417
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: n12c(cc(nc1cc(n2)C(=O)O)C1CC1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C1CC1
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)8-3-6(5-1-2-5)15-9-4-7(10(18)19)16-17(8)9/h3-5H,1-2H2,(H,18,19)
• InChIKey: PGXPRWZRCZPWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436088-48-1
• MDL Number: MFCD03044652
• PubChem SID: 160974724
• PubChem CID: 845435

CALCULATED PROPERTIES

• Acid pKa: 3.1331522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06533325
• LogD (pH = 7.4): -1.0511017
• Log P: 2.4054217
• Molar Refractivity: 68.4997 cm^3
• Polarizability: 20.915993 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