2-(4-bromophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 311210
• Molecular Formular: C14H12BrN3
• Molecular Mass: 302.16918
• Monoisotopic Mass: 301.0214594
• SMILES: c12n(nc(c1)c1ccc(cc1)Br)c(cc(n2)C)C
• Canonical SMILES: Brc1ccc(cc1)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C14H12BrN3/c1-9-7-10(2)18-14(16-9)8-13(17-18)11-3-5-12(15)6-4-11/h3-8H,1-2H3
• InChIKey: XGZDOQBNVMZASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 310422-24-3
• MDL Number: MFCD00634583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7856865
• LogD (pH = 7.4): 3.7857318
• Log P: 3.7857325
• Molar Refractivity: 85.9018 cm^3
• Polarizability: 29.531675 Å^3
• Polar Surface Area: 30.19 Å^2