3-(2-bromophenyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 248916
• Molecular Formular: C15H10BrN3O
• Molecular Mass: 328.1634
• Monoisotopic Mass: 327.00072396
• SMILES: n1c(c(cn1c1ccncc1)C=O)c1c(Br)cccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1Br)c1ccncc1
• InChI: InChI=1S/C15H10BrN3O/c16-14-4-2-1-3-13(14)15-11(10-20)9-19(18-15)12-5-7-17-8-6-12/h1-10H
• InChIKey: LEOFXHKSKXBZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2-bromophenyl)-1-(pyridin-4-yl)pyrazole-4-carbaldehyde
• Synonyms: 3-(2-bromophenyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• PubChem SID: 164304826
• PubChem CID: 43543078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4077032
• LogD (pH = 7.4): 3.0634027
• Log P: 3.3557227
• Molar Refractivity: 81.2338 cm^3
• Polarizability: 32.028877 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%