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

• ChemBase ID: 283843
• Molecular Formular: C8H8F3N3O2
• Molecular Mass: 235.1632296
• Monoisotopic Mass: 235.05686117
• SMILES: n12nc(cc1NCCC2C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)NCCC2C(F)(F)F
• InChI: InChI=1S/C8H8F3N3O2/c9-8(10,11)5-1-2-12-6-3-4(7(15)16)13-14(5)6/h3,5,12H,1-2H2,(H,15,16)
• InChIKey: YLBIZNHNPLOPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969254
• PubChem SID: 180669374
• PubChem CID: 19620201

CALCULATED PROPERTIES

• Acid pKa: 3.916705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68305504
• LogD (pH = 7.4): -2.296762
• Log P: 0.9099063
• Molar Refractivity: 59.3094 cm^3
• Polarizability: 16.962446 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%