7H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 160936
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1ccc2c([nH]1)nnc2
• Canonical SMILES: c1c[nH]c2c(c1)cnn2
• InChI: InChI=1S/C6H5N3/c1-2-5-4-8-9-6(5)7-3-1/h1-4H,(H,7,8,9)
• InChIKey: GVLRTOYGRNLSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 7H-pyrazolo[3,4-b]pyridine
• Synonyms: 1H-Pyrazolo[3,4-b]pyridine; 7-Aza-1H-indazole; Pyrazolo[3,4-b]pyridine; 7-Azaindazole

Database IDs

• CAS Number: 271-73-8
• PubChem SID: 162255071
• PubChem CID: 2755850

CALCULATED PROPERTIES

• Acid pKa: 9.110678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24192066
• LogD (pH = 7.4): 0.23396832
• Log P: 0.24202749
• Molar Refractivity: 34.8035 cm^3
• Polarizability: 13.087285 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Orange Solid
• Melting Point: 99-101°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A800260

A pyrazole derivative as kinase inhibitors.

REFERENCES

• Jones, G., et al.: J. Mol. Biol., 267, 727 (1997)
• Misra, R., et al.: Bioorg. Med. Chem. Lett., 13, 1133 (1997)