methyl 1-acetyl-3-cyano-1H-indazole-4-carboxylate

• ChemBase ID: 812672
• Molecular Formular: C12H9N3O3
• Molecular Mass: 243.21816
• Monoisotopic Mass: 243.06439116
• SMILES: c1(nn(c2cccc(c12)C(=O)OC)C(=O)C)C#N
• Canonical SMILES: COC(=O)c1cccc2c1c(C#N)nn2C(=O)C
• InChI: InChI=1S/C12H9N3O3/c1-7(16)15-10-5-3-4-8(12(17)18-2)11(10)9(6-13)14-15/h3-5H,1-2H3
• InChIKey: UEIGSGPSFJWQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-acetyl-3-cyano-1H-indazole-4-carboxylate
• IUPAC Traditional name: methyl 1-acetyl-3-cyanoindazole-4-carboxylate
• Synonyms: METHYL 1-ACETYL-3-CYANO-INDAZOLE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 18.894707
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86154026
• LogD (pH = 7.4): 0.86154026
• Log P: 0.86154026
• Molar Refractivity: 62.7183 cm^3
• Polarizability: 24.677828 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%