3-(4-bromophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 115085
• Molecular Formular: C15H12BrN3O2
• Molecular Mass: 346.17868
• Monoisotopic Mass: 345.01128864
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)Br)ncc(c2C)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1c(C)nn2c1ncc(c2C)C(=O)O
• InChI: InChI=1S/C15H12BrN3O2/c1-8-13(10-3-5-11(16)6-4-10)14-17-7-12(15(20)21)9(2)19(14)18-8/h3-7H,1-2H3,(H,20,21)
• InChIKey: OLDPYJBLKUXOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652853
• PubChem SID: 162100382
• PubChem CID: 45496382

CALCULATED PROPERTIES

• Acid pKa: 3.4858086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0349345
• LogD (pH = 7.4): -0.32721847
• Log P: 2.8832984
• Molar Refractivity: 93.53 cm^3
• Polarizability: 31.954063 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.168

Product Information

• Purity: 95+%