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

• ChemBase ID: 289113
• Molecular Formular: C7H4N4
• Molecular Mass: 144.13346
• Monoisotopic Mass: 144.04359615
• SMILES: N#Cc1nc2c([nH]nc2)cc1
• Canonical SMILES: N#Cc1ccc2c(n1)cn[nH]2
• InChI: InChI=1S/C7H4N4/c8-3-5-1-2-6-7(10-5)4-9-11-6/h1-2,4H,(H,9,11)
• InChIKey: NIVLQFQUYUXUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1033772-22-3
• PubChem SID: 180674644
• PubChem CID: 60209659

CALCULATED PROPERTIES

• Acid pKa: 11.366982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70642203
• LogD (pH = 7.4): 0.70638627
• Log P: 0.7064321
• Molar Refractivity: 38.8938 cm^3
• Polarizability: 15.594458 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%