5-(benzyloxy)-1H-indazole-3-carbonitrile

• ChemBase ID: 814462
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: c1(n[nH]c2ccc(cc12)OCc1ccccc1)C#N
• Canonical SMILES: N#Cc1n[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C15H11N3O/c16-9-15-13-8-12(6-7-14(13)17-18-15)19-10-11-4-2-1-3-5-11/h1-8H,10H2,(H,17,18)
• InChIKey: DEEHTLLABBRXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 5-(benzyloxy)-1H-indazole-3-carbonitrile
• Synonyms: 5-(benzyloxy)-1H-indazole-3-carbonitrile

Database IDs

• CAS Number: 1196152-69-8

CALCULATED PROPERTIES

• Acid pKa: 10.29002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1050487
• LogD (pH = 7.4): 3.1045105
• Log P: 3.105056
• Molar Refractivity: 72.4985 cm^3
• Polarizability: 28.613394 Å^3
• Polar Surface Area: 61.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%