3-(4-bromophenyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115072
• Molecular Formular: C14H10BrN3O3
• Molecular Mass: 348.1515
• Monoisotopic Mass: 346.9905532
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)Br)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1c(C)nn2c1[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C14H10BrN3O3/c1-7-11(8-2-4-9(15)5-3-8)12-16-6-10(14(20)21)13(19)18(12)17-7/h2-6,16H,1H3,(H,20,21)
• InChIKey: HKRFFKMFBDEQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-(4-bromophenyl)-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-(4-bromophenyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16652841
• PubChem SID: 162099737
• PubChem CID: 45496370

CALCULATED PROPERTIES

• Acid pKa: 3.6362338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3797654
• LogD (pH = 7.4): -1.0899433
• Log P: 2.2401578
• Molar Refractivity: 80.2517 cm^3
• Polarizability: 30.788462 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.48

Product Information

• Purity: 95+%