5-(4-bromophenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 231177
• Molecular Formular: C17H13BrN2O2
• Molecular Mass: 357.20132
• Monoisotopic Mass: 356.01603967
• SMILES: c1(n(nc(c1C=O)C)c1ccccc1)Oc1ccc(Br)cc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1ccc(cc1)Br)c1ccccc1
• InChI: InChI=1S/C17H13BrN2O2/c1-12-16(11-21)17(22-15-9-7-13(18)8-10-15)20(19-12)14-5-3-2-4-6-14/h2-11H,1H3
• InChIKey: AZICIDPVYKGKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-(4-bromophenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 5-(4-Bromo-phenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03987971
• PubChem SID: 164287087
• PubChem CID: 2432570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2611957
• LogD (pH = 7.4): 4.2612667
• Log P: 4.2612677
• Molar Refractivity: 88.7121 cm^3
• Polarizability: 34.106297 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.423

Product Information

• Purity: 95%