1-(2-bromophenyl)-5-ethyl-3,4-diphenyl-1H-pyrazole

• ChemBase ID: 293924
• Molecular Formular: C23H19BrN2
• Molecular Mass: 403.31436
• Monoisotopic Mass: 402.07316062
• SMILES: CCc1c(c2ccccc2)c(c2ccccc2)nn1c1ccccc1Br
• Canonical SMILES: CCc1c(c2ccccc2)c(nn1c1ccccc1Br)c1ccccc1
• InChI: InChI=1S/C23H19BrN2/c1-2-20-22(17-11-5-3-6-12-17)23(18-13-7-4-8-14-18)25-26(20)21-16-10-9-15-19(21)24/h3-16H,2H2,1H3
• InChIKey: WCPNQTWCPYBSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)-5-ethyl-3,4-diphenyl-1H-pyrazole
• IUPAC Traditional name: 1-(2-bromophenyl)-5-ethyl-3,4-diphenylpyrazole
• Synonyms: 1-(2-Bromophenyl)-5-ethyl-3,4-diphenyl-1H-pyrazole

Database IDs

• CAS Number: 300658-42-8
• MDL Number: MFCD09991602
• PubChem SID: 180679455
• PubChem CID: 20577213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2301292
• LogD (pH = 7.4): 7.230201
• Log P: 7.2302017
• Molar Refractivity: 111.6166 cm^3
• Polarizability: 45.60813 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%