2-{[4-(1H-pyrazol-5-yl)phenoxy]methyl}pyridine

• ChemBase ID: 797338
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1c(cccc1)COc1ccc(cc1)c1[nH]ncc1
• Canonical SMILES: c1ccc(nc1)COc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C15H13N3O/c1-2-9-16-13(3-1)11-19-14-6-4-12(5-7-14)15-8-10-17-18-15/h1-10H,11H2,(H,17,18)
• InChIKey: FZDFAFHNRNMJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1H-pyrazol-5-yl)phenoxy]methyl}pyridine
• IUPAC Traditional name: 2-[4-(2H-pyrazol-3-yl)phenoxymethyl]pyridine
• Synonyms: 2-((4-(1H-Pyrazol-5-yl)phenoxy)Methyl)pyridine

Database IDs

• CAS Number: 502654-20-8

CALCULATED PROPERTIES

• Acid pKa: 12.2536545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2672057
• LogD (pH = 7.4): 2.2751493
• Log P: 2.2752576
• Molar Refractivity: 73.1558 cm^3
• Polarizability: 29.315565 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%