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

• ChemBase ID: 259935
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: n1(ncc(c1)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1cnn(c1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrN2O/c11-9-1-3-10(4-2-9)13-6-8(7-14)5-12-13/h1-7H
• InChIKey: CSVXEJDVTQWKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 294877-41-1
• MDL Number: MFCD03426979
• PubChem SID: 164315845
• PubChem CID: 820140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5403106
• LogD (pH = 7.4): 2.5403192
• Log P: 2.5403192
• Molar Refractivity: 58.6265 cm^3
• Polarizability: 22.079472 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%