methyl 5-(benzyloxy)-1H-indazole-3-carboxylate

• ChemBase ID: 799707
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(n[nH]c2ccc(cc12)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C16H14N2O3/c1-20-16(19)15-13-9-12(7-8-14(13)17-18-15)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: SGZVYMUGMPJIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(benzyloxy)-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(benzyloxy)-1H-indazole-3-carboxylate
• Synonyms: Methyl 5-benzyloxy-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 885278-62-6

CALCULATED PROPERTIES

• Acid pKa: 9.652155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0524068
• LogD (pH = 7.4): 3.050073
• Log P: 3.0524368
• Molar Refractivity: 78.8022 cm^3
• Polarizability: 31.184378 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true