2-[1-(benzyloxy)-1H-pyrazol-4-yl]aniline

• ChemBase ID: 796037
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1(ncc(c1)c1c(cccc1)N)OCc1ccccc1
• Canonical SMILES: Nc1ccccc1c1cnn(c1)OCc1ccccc1
• InChI: InChI=1S/C16H15N3O/c17-16-9-5-4-8-15(16)14-10-18-19(11-14)20-12-13-6-2-1-3-7-13/h1-11H,12,17H2
• InChIKey: IUSZRZNZMQQKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(benzyloxy)-1H-pyrazol-4-yl]aniline
• IUPAC Traditional name: 2-[1-(benzyloxy)pyrazol-4-yl]aniline
• Synonyms: 4-(2-aMinophenyl)-1-(benzyloxy)pyrazole

Database IDs

• CAS Number: 229171-17-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5230248
• LogD (pH = 7.4): 2.5258222
• Log P: 2.525858
• Molar Refractivity: 90.7608 cm^3
• Polarizability: 31.384651 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%