3-[4-(benzyloxy)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 816283
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: Nc1[nH]nc(c1)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: Nc1[nH]nc(c1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H15N3O/c17-16-10-15(18-19-16)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H3,17,18,19)
• InChIKey: RJBNUKXFRHMKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[4-(benzyloxy)phenyl]-2H-pyrazol-3-amine
• Synonyms: 5-(4-BENZYLOXY-PHENYL)-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 502132-35-6

CALCULATED PROPERTIES

• Acid pKa: 14.345639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1321387
• LogD (pH = 7.4): 3.1376023
• Log P: 3.1376724
• Molar Refractivity: 79.5391 cm^3
• Polarizability: 31.367727 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%