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

• ChemBase ID: 37873
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: C1CN(Cc2c1[nH]nc2C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O4/c1-5-20-12(18)11-9-8-17(7-6-10(9)15-16-11)13(19)21-14(2,3)4/h5-8H2,1-4H3,(H,15,16)
• InChIKey: XLEGNBXLLFAJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028385
• PubChem SID: 161001180
• PubChem CID: 25220754

CALCULATED PROPERTIES

• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.558796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3962579
• LogD (pH = 7.4): 1.3933662
• Log P: 1.3962951
• Molar Refractivity: 77.6879 cm^3
• Polarizability: 29.395283 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false