3-(3-bromophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 61519
• Molecular Formular: C12H12BrN3
• Molecular Mass: 278.14778
• Monoisotopic Mass: 277.0214594
• SMILES: C1CNCc2c1n[nH]c2c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)c1[nH]nc2c1CNCC2
• InChI: InChI=1S/C12H12BrN3/c13-9-3-1-2-8(6-9)12-10-7-14-5-4-11(10)15-16-12/h1-3,6,14H,4-5,7H2,(H,15,16)
• InChIKey: SKIIOPQFNASNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3-bromophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(3-Bromophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

Database IDs

• CAS Number: 916423-55-7
• MDL Number: MFCD09258797
• PubChem SID: 162027260
• PubChem CID: 45026866

CALCULATED PROPERTIES

• Acid pKa: 13.755056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.78450596
• LogD (pH = 7.4): 0.70514375
• Log P: 2.2414696
• Molar Refractivity: 68.3617 cm^3
• Polarizability: 26.99083 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false