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

• ChemBase ID: 87343
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n1ccc2c(c1)[nH]nc2Br
• Canonical SMILES: Brc1n[nH]c2c1ccnc2
• InChI: InChI=1S/C6H4BrN3/c7-6-4-1-2-8-3-5(4)9-10-6/h1-3H,(H,9,10)
• InChIKey: ANQCOJNSEVIFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-pyrazolo[3,4-c]pyridine
• IUPAC Traditional name: 3-bromo-1H-pyrazolo[3,4-c]pyridine
• Synonyms: 3-Bromo-6-azaindazole; 3-Bromo-1H-pyrazolo[3,4-c]pyridine

Database IDs

• CAS Number: 76006-13-8
• MDL Number: MFCD08234919
• PubChem SID: 162074449
• PubChem CID: 12668493

CALCULATED PROPERTIES

• Acid pKa: 9.274585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0518569
• LogD (pH = 7.4): 1.0472807
• Log P: 1.0529099
• Molar Refractivity: 42.3812 cm^3
• Polarizability: 16.607693 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold