6-bromo-2,3-diphenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 281681
• Molecular Formular: C18H12BrN3
• Molecular Mass: 350.21198
• Monoisotopic Mass: 349.0214594
• SMILES: n12c(c(c(n1)c1ccccc1)c1ccccc1)ncc(c2)Br
• Canonical SMILES: Brc1cnc2n(c1)nc(c2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H12BrN3/c19-15-11-20-18-16(13-7-3-1-4-8-13)17(21-22(18)12-15)14-9-5-2-6-10-14/h1-12H
• InChIKey: NPPHGGKOWURHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-diphenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 6-bromo-2,3-diphenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 6-bromo-2,3-diphenylpyrazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD14705895
• PubChem SID: 180667212
• PubChem CID: 47003439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.10201
• LogD (pH = 7.4): 5.102026
• Log P: 5.1020265
• Molar Refractivity: 101.2968 cm^3
• Polarizability: 36.94091 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.735

Product Information

• Purity: 95%