5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 13032
• Molecular Formular: C9H10F3N3O2
• Molecular Mass: 249.1898096
• Monoisotopic Mass: 249.07251124
• SMILES: n12c(NC(CC1C(F)(F)F)C)c(cn2)C(=O)O
• Canonical SMILES: CC1CC(n2c(N1)c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13-15)8(16)17/h3-4,6,14H,2H2,1H3,(H,16,17)
• InChIKey: RGGRSXDCXFADGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 5-Methyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 436088-42-5
• MDL Number: MFCD03043653
• PubChem SID: 160976339
• PubChem CID: 5741723

CALCULATED PROPERTIES

• Acid pKa: 4.06546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.114216
• LogD (pH = 7.4): -1.5477086
• Log P: 1.590631
• Molar Refractivity: 64.1002 cm^3
• Polarizability: 18.723482 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false