methyl 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 254029
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c12c(n(nc1C)C)ncc(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)c(C)nn2C
• InChI: InChI=1S/C10H11N3O2/c1-6-8-4-7(10(14)15-3)5-11-9(8)13(2)12-6/h4-5H,1-3H3
• InChIKey: UIVAKKXCRATXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: methyl 1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• Synonyms: methyl 1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

Database IDs

• MDL Number: MFCD09802057
• PubChem SID: 164309939
• PubChem CID: 17499426

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7044542
• LogD (pH = 7.4): 0.7046184
• Log P: 0.70462054
• Molar Refractivity: 65.7016 cm^3
• Polarizability: 21.047602 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%