4-bromo-1-[(4-chlorophenyl)methyl]-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 91883
• Molecular Formular: C11H8BrClN2O
• Molecular Mass: 299.55102
• Monoisotopic Mass: 297.95085257
• SMILES: n1cc(c(n1Cc1ccc(cc1)Cl)C=O)Br
• Canonical SMILES: O=Cc1c(Br)cnn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H8BrClN2O/c12-10-5-14-15(11(10)7-16)6-8-1-3-9(13)4-2-8/h1-5,7H,6H2
• InChIKey: MRWIPJMPNFCPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(4-chlorophenyl)methyl]-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 4-bromo-2-[(4-chlorophenyl)methyl]pyrazole-3-carbaldehyde
• Synonyms: 4-Bromo-1-(4-chlorobenzyl)-1H-pyrazole-5-carboxaldehyde 97%

Database IDs

• MDL Number: MFCD00103038
• PubChem SID: 162078581
• PubChem CID: 2735545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.130877
• LogD (pH = 7.4): 3.1308796
• Log P: 3.1308799
• Molar Refractivity: 78.4631 cm^3
• Polarizability: 25.170895 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C

Safety Information

• Storage Warning: Irritant