5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 34978
• Molecular Formular: C19H13N3O2
• Molecular Mass: 315.32542
• Monoisotopic Mass: 315.10077667
• SMILES: n12c(cc(n1)C(=O)O)nc(cc2c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1nn2c(c1)nc(cc2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H13N3O2/c23-19(24)16-12-18-20-15(13-7-3-1-4-8-13)11-17(22(18)21-16)14-9-5-2-6-10-14/h1-12H,(H,23,24)
• InChIKey: MFCIBMPTHZCBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5,7-Diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 5646-98-0
• MDL Number: MFCD00292785
• PubChem SID: 160998285
• PubChem CID: 771943

CALCULATED PROPERTIES

• Acid pKa: 3.1331465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9565942
• LogD (pH = 7.4): 0.84018034
• Log P: 4.296708
• Molar Refractivity: 100.4357 cm^3
• Polarizability: 36.670967 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false