ethyl 1,3-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

• ChemBase ID: 253562
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c12c(c(cc(n2)C(C)C)C(=O)OCC)c(nn1C)C
• Canonical SMILES: CCOC(=O)c1cc(nc2c1c(C)nn2C)C(C)C
• InChI: InChI=1S/C14H19N3O2/c1-6-19-14(18)10-7-11(8(2)3)15-13-12(10)9(4)16-17(13)5/h7-8H,6H2,1-5H3
• InChIKey: MHCRNUBKIIQILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 6-isopropyl-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
• Synonyms: ethyl 6-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

Database IDs

• MDL Number: MFCD09040585
• PubChem SID: 164309472
• PubChem CID: 16227902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4362125
• LogD (pH = 7.4): 2.4363194
• Log P: 2.4363208
• Molar Refractivity: 84.2431 cm^3
• Polarizability: 28.32454 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%