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

• ChemBase ID: 243763
• Molecular Formular: C13H7F2N3O2
• Molecular Mass: 275.2103864
• Monoisotopic Mass: 275.05063292
• SMILES: n12c(c(cn1)C(=O)O)nccc2c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1ccnc2n1ncc2C(=O)O
• InChI: InChI=1S/C13H7F2N3O2/c14-8-3-7(4-9(15)5-8)11-1-2-16-12-10(13(19)20)6-17-18(11)12/h1-6H,(H,19,20)
• InChIKey: BSQQYDJXVOMHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578744
• PubChem SID: 164299673
• PubChem CID: 71757340

CALCULATED PROPERTIES

• Acid pKa: 3.4672694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13870424
• LogD (pH = 7.4): -1.2221166
• Log P: 2.1631858
• Molar Refractivity: 76.4763 cm^3
• Polarizability: 25.103588 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%