5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 15217
• Molecular Formular: C11H9F2N3O2
• Molecular Mass: 253.2048664
• Monoisotopic Mass: 253.06628298
• SMILES: c12n(c(cc(n2)C2CC2)C(F)F)ncc1C(=O)O
• Canonical SMILES: FC(c1cc(nc2n1ncc2C(=O)O)C1CC1)F
• InChI: InChI=1S/C11H9F2N3O2/c12-9(13)8-3-7(5-1-2-5)15-10-6(11(17)18)4-14-16(8)10/h3-5,9H,1-2H2,(H,17,18)
• InChIKey: AZZCLQRJWLKGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 5-Cyclopropyl-7-difluoromethyl-pyrazolo[1,5-a]-pyrimidine-3-carboxylic acid; 5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03075058
• PubChem SID: 160978524
• PubChem CID: 1096391

CALCULATED PROPERTIES

• Acid pKa: 3.4664729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49450764
• LogD (pH = 7.4): -1.8547373
• Log P: 1.5308111
• Molar Refractivity: 67.982 cm^3
• Polarizability: 20.99908 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.538

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%