1H-pyrazolo[3,4-b]pyridine-3-diazonium; tetrafluoroboranuide

• ChemBase ID: 177130
• Molecular Formular: C6H4BF4N5
• Molecular Mass: 232.9340728
• Monoisotopic Mass: 233.04958843
• SMILES: c1cnc2c(c1)c(n[nH]2)[N+]#N.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.N#[N+]c1n[nH]c2c1cccn2
• InChI: InChI=1S/C6H4N5.BF4/c7-9-6-4-2-1-3-8-5(4)10-11-6;2-1(3,4)5/h1-3H,(H,8,10,11);/q+1;-1
• InChIKey: AGQSFEBNJFQTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazolo[3,4-b]pyridine-3-diazonium; tetrafluoroboranuide
• IUPAC Traditional name: 1H-pyrazolo[3,4-b]pyridine-3-diazonium tetrafluoroborate
• Synonyms: 1H-Pyrazolo[3,4-b]pyridine-3-diazonium Tetrafluoroborate(1-)

Database IDs

• CAS Number: 63682-46-2
• PubChem SID: 164233040
• PubChem CID: 12459796

CALCULATED PROPERTIES

• Acid pKa: 6.179899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6657461
• LogD (pH = 7.4): 2.3407488
• Log P: 0.8770483
• Molar Refractivity: 59.8284 cm^3
• Polarizability: 14.477008 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid