1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 260783
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: n1(nc(c(c1C)C=O)C)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1c(C)nn(c1C)c1ccc(cc1)Br
• InChI: InChI=1S/C12H11BrN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
• InChIKey: NXNTWHLCEXLMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD09932059
• PubChem SID: 164316693
• PubChem CID: 24693633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8709598
• LogD (pH = 7.4): 2.871247
• Log P: 2.8712509
• Molar Refractivity: 68.3677 cm^3
• Polarizability: 25.576096 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.618

Product Information

• Purity: 95%