1H-pyrazolo[3,4-b]pyridine-5-carbonitrile

• ChemBase ID: 65552
• Molecular Formular: C7H4N4
• Molecular Mass: 144.13346
• Monoisotopic Mass: 144.04359615
• SMILES: c1(cnc2c(c1)cn[nH]2)C#N
• Canonical SMILES: c1c(cnc2c1cn[nH]2)C#N
• InChI: InChI=1S/C7H4N4/c8-2-5-1-6-4-10-11-7(6)9-3-5/h1,3-4H,(H,9,10,11)
• InChIKey: UEWIETUNZIVFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• IUPAC Traditional name: 1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
• Synonyms: 1H-Pyrazolo[3,4-b]pyridine-5-carbonitrile

Database IDs

• CAS Number: 1234616-67-1
• MDL Number: MFCD17015872
• PubChem SID: 162031291
• PubChem CID: 57415680

CALCULATED PROPERTIES

• Acid pKa: 10.302344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30216366
• LogD (pH = 7.4): 0.30166295
• Log P: 0.3021935
• Molar Refractivity: 39.5904 cm^3
• Polarizability: 14.916654 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false