7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 283574
• Molecular Formular: C8H5F2N3O2
• Molecular Mass: 213.1410064
• Monoisotopic Mass: 213.03498286
• SMILES: c1(c(cnc2n1ncc2)C(=O)O)C(F)F
• Canonical SMILES: FC(c1c(cnc2n1ncc2)C(=O)O)F
• InChI: InChI=1S/C8H5F2N3O2/c9-7(10)6-4(8(14)15)3-11-5-1-2-12-13(5)6/h1-3,7H,(H,14,15)
• InChIKey: DHJIMIJRRHBMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215379
• PubChem SID: 180669105
• PubChem CID: 45602094

CALCULATED PROPERTIES

• Acid pKa: 3.5719628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3053257
• LogD (pH = 7.4): -2.7338564
• Log P: 0.61964464
• Molar Refractivity: 55.9913 cm^3
• Polarizability: 16.37261 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.425

Product Information

• Purity: 95%