1H-pyrazolo[3,4-b]pyrazine

• ChemBase ID: 65376
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: c1nc2c(nc1)[nH]nc2
• Canonical SMILES: c1cnc2c(n1)[nH]nc2
• InChI: InChI=1S/C5H4N4/c1-2-7-5-4(6-1)3-8-9-5/h1-3H,(H,7,8,9)
• InChIKey: DDZGQYREBDXECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 272-60-6
• MDL Number: MFCD09999207
• PubChem SID: 162031115
• PubChem CID: 12913751

CALCULATED PROPERTIES

• Acid pKa: 9.636645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3857589
• LogD (pH = 7.4): -0.38817453
• Log P: -0.38572478
• Molar Refractivity: 31.3399 cm^3
• Polarizability: 12.204179 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%