ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

• ChemBase ID: 287714
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: O=C(c1nn(C)c2c1CCCC2=O)OCC
• Canonical SMILES: Cn1nc(c2c1C(=O)CCC2)C(=O)OCC
• InChI: InChI=1S/C11H14N2O3/c1-3-16-11(15)9-7-5-4-6-8(14)10(7)13(2)12-9/h3-6H2,1-2H3
• InChIKey: CYKSYDSDCBBLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
• Synonyms: Ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 802541-13-5
• PubChem SID: 180673245
• PubChem CID: 44236352

CALCULATED PROPERTIES

• Acid pKa: 16.299648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1751211
• LogD (pH = 7.4): 1.1751211
• Log P: 1.1751211
• Molar Refractivity: 69.5095 cm^3
• Polarizability: 21.931824 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%