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

• ChemBase ID: 799704
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: c1(n[nH]c2c(cccc12)OCc1ccccc1)C#N
• Canonical SMILES: N#Cc1n[nH]c2c1cccc2OCc1ccccc1
• InChI: InChI=1S/C15H11N3O/c16-9-13-12-7-4-8-14(15(12)18-17-13)19-10-11-5-2-1-3-6-11/h1-8H,10H2,(H,17,18)
• InChIKey: AJFNJMAKEYSEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 7-(benzyloxy)-1H-indazole-3-carbonitrile
• Synonyms: 7-Benzyloxy-1H-indazole-3-carbonitrile

Database IDs

• CAS Number: 1123169-54-9

CALCULATED PROPERTIES

• Acid pKa: 9.423085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1050048
• LogD (pH = 7.4): 3.101058
• Log P: 3.105056
• Molar Refractivity: 72.4985 cm^3
• Polarizability: 28.61868 Å^3
• Polar Surface Area: 61.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true