5-tert-butyl 3-ethyl 1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

• ChemBase ID: 37871
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: C1CN(Cc2c1n(nc2C(=O)OCC)C)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H23N3O4/c1-6-21-13(19)12-10-9-18(14(20)22-15(2,3)4)8-7-11(10)17(5)16-12/h6-9H2,1-5H3
• InChIKey: QJWBZDDJPIXERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl 3-ethyl 1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
• IUPAC Traditional name: 5-tert-butyl 3-ethyl 1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
• Synonyms: 5-tert-Butyl 3-ethyl 1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

Database IDs

• MDL Number: MFCD12028383
• PubChem SID: 161001178
• PubChem CID: 25220752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.519971
• LogD (pH = 7.4): 1.5199711
• Log P: 1.5199711
• Molar Refractivity: 92.9039 cm^3
• Polarizability: 31.146818 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false