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

• ChemBase ID: 278257
• Molecular Formular: C11H9F2N3O2
• Molecular Mass: 253.2048664
• Monoisotopic Mass: 253.06628298
• SMILES: n12c(cc(n2)C(=O)O)nc(cc1C(F)F)C1CC1
• Canonical SMILES: FC(c1cc(nc2n1nc(c2)C(=O)O)C1CC1)F
• InChI: InChI=1S/C11H9F2N3O2/c12-10(13)8-3-6(5-1-2-5)14-9-4-7(11(17)18)15-16(8)9/h3-5,10H,1-2H2,(H,17,18)
• InChIKey: CIYZFIWSCDKTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967184
• PubChem SID: 164334167
• PubChem CID: 7017072

CALCULATED PROPERTIES

• Acid pKa: 3.1334412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4231816
• LogD (pH = 7.4): -1.5398214
• Log P: 1.9166614
• Molar Refractivity: 67.61 cm^3
• Polarizability: 20.998917 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%