3-bromo-1H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 64738
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n1ccc2[nH]nc(c2c1)Br
• Canonical SMILES: Brc1n[nH]c2c1cncc2
• InChI: InChI=1S/C6H4BrN3/c7-6-4-3-8-2-1-5(4)9-10-6/h1-3H,(H,9,10)
• InChIKey: NUCFNMOPTGEHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-bromo-1H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-Bromo-1H-pyrazolo[4,3-c]pyridine; 3-Bromo-5-azaindazole

Database IDs

• CAS Number: 633328-88-8
• MDL Number: MFCD11518973
• PubChem SID: 162030477
• PubChem CID: 45789669

CALCULATED PROPERTIES

• Acid pKa: 9.144057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29739085
• LogD (pH = 7.4): 0.99338984
• Log P: 1.0529099
• Molar Refractivity: 42.3812 cm^3
• Polarizability: 16.603844 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%