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

• ChemBase ID: 31305
• Molecular Formular: C13H8FN3O2
• Molecular Mass: 257.2199232
• Monoisotopic Mass: 257.06005473
• SMILES: n12nc(cc1nccc2c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1ccnc2n1nc(c2)C(=O)O
• InChI: InChI=1S/C13H8FN3O2/c14-9-3-1-8(2-4-9)11-5-6-15-12-7-10(13(18)19)16-17(11)12/h1-7H,(H,18,19)
• InChIKey: KEPLEJMWLKXTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-(4-Fluoro-phenyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04969105
• PubChem SID: 160994612
• PubChem CID: 4775471

CALCULATED PROPERTIES

• Acid pKa: 3.1335137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06656159
• LogD (pH = 7.4): -1.0501368
• Log P: 2.4063342
• Molar Refractivity: 75.8879 cm^3
• Polarizability: 25.348896 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false