1-(4-bromophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 245017
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: n1(nc(c(c1)C=O)C)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1cn(nc1C)c1ccc(cc1)Br
• InChI: InChI=1S/C11H9BrN2O/c1-8-9(7-15)6-14(13-8)11-4-2-10(12)3-5-11/h2-7H,1H3
• InChIKey: CTTUVPUCFDKEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-bromophenyl)-3-methylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-bromophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11180106
• PubChem SID: 164300927
• PubChem CID: 43141220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.671605
• LogD (pH = 7.4): 2.6716883
• Log P: 2.6716895
• Molar Refractivity: 63.218 cm^3
• Polarizability: 23.826227 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%