1-tert-butyl 5-methyl 1H-pyrazolo[3,4-b]pyridine-1,5-dicarboxylate

• ChemBase ID: 65551
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15N3O4/c1-13(2,3)20-12(18)16-10-8(7-15-16)5-9(6-14-10)11(17)19-4/h5-7H,1-4H3
• InChIKey: MTBRBUYOTCUDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 5-methyl 1H-pyrazolo[3,4-b]pyridine-1,5-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 5-methyl pyrazolo[3,4-b]pyridine-1,5-dicarboxylate
• Synonyms: 1-tert-Butyl 5-methyl 1H-pyrazolo-[3,4-b]pyridine-1,5-dicarboxylate; 1-tert-Butyl 5-methyl 1H-pyrazolo[3,4-b]pyridine-1,5-dicarboxylate

Database IDs

• MDL Number: MFCD20487064
• PubChem SID: 162031290
• PubChem CID: 71299073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4426341
• LogD (pH = 7.4): 1.4426342
• Log P: 1.4426342
• Molar Refractivity: 70.5936 cm^3
• Polarizability: 27.531126 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false