1-benzyl-3-(pyridin-3-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 251042
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cnccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C16H13N3O/c20-12-15-11-19(10-13-5-2-1-3-6-13)18-16(15)14-7-4-8-17-9-14/h1-9,11-12H,10H2
• InChIKey: WLALNLLKMJDSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356450
• PubChem SID: 164306952
• PubChem CID: 2497380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6373618
• LogD (pH = 7.4): 2.653277
• Log P: 2.6534846
• Molar Refractivity: 88.7653 cm^3
• Polarizability: 30.476261 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%