methyl 4-methoxy-1H-indazole-3-carboxylate

• ChemBase ID: 799709
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(n[nH]c2cccc(c12)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1c(OC)ccc2
• InChI: InChI=1S/C10H10N2O3/c1-14-7-5-3-4-6-8(7)9(12-11-6)10(13)15-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: QHTKTZDEOKQZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-1H-indazole-3-carboxylate
• IUPAC Traditional name: methyl 4-methoxy-1H-indazole-3-carboxylate
• Synonyms: Methyl 4-methoxy-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 865887-07-6

CALCULATED PROPERTIES

• Acid pKa: 9.551366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.327926
• LogD (pH = 7.4): 1.3249844
• Log P: 1.3279637
• Molar Refractivity: 54.1896 cm^3
• Polarizability: 21.599613 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true