4-{5-[4-(benzyloxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyridine

• ChemBase ID: 116169
• Molecular Formular: C22H19N3O
• Molecular Mass: 341.40576
• Monoisotopic Mass: 341.15281224
• SMILES: c1(c(n(nc1)C)c1ccc(OCc2ccccc2)cc1)c1ccncc1
• Canonical SMILES: Cn1ncc(c1c1ccc(cc1)OCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C22H19N3O/c1-25-22(21(15-24-25)18-11-13-23-14-12-18)19-7-9-20(10-8-19)26-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3
• InChIKey: ZDLDRFDLZNDFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[4-(benzyloxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyridine
• IUPAC Traditional name: 4-{5-[4-(benzyloxy)phenyl]-1-methylpyrazol-4-yl}pyridine
• Synonyms: 4-{5-[4-(benzyloxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyridine

Database IDs

• PubChem SID: 162107062
• PubChem CID: 71300266

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9397137
• LogD (pH = 7.4): 3.9643614
• Log P: 3.964687
• Molar Refractivity: 114.0302 cm^3
• Polarizability: 42.144836 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.273

Product Information

• Purity: 95+%