structure of 3,6-Dibromo-1H-indazole-4-carbonitrile

3,6-Dibromo-1H-indazole-4-carbonitrile

CAS No.: 1000342-67-5
M. Wt: 300.938
M. Fa: C8H3Br2N3
InChI Key: YIQRVLQAWVCMLO-UHFFFAOYSA-N

Names and Identifiers of 3,6-Dibromo-1H-indazole-4-carbonitrile

CAS Number

1000342-67-5

IUPAC Name

3,6-dibromo-2H-indazole-4-carbonitrile

InChI

InChI=1S/C8H3Br2N3/c9-5-1-4(3-11)7-6(2-5)12-13-8(7)10/h1-2H,(H,12,13)

InChIKey

YIQRVLQAWVCMLO-UHFFFAOYSA-N

Canonical SMILES

C1=C(C=C(C2=C(NN=C21)Br)C#N)Br

Physical and chemical properties of 3,6-Dibromo-1H-indazole-4-carbonitrile

Boiling Point

449.5±40.0 °C at 760 mmHg

Density

2.3±0.1 g/cm3

Exact Mass

298.869354

Flash Point

225.7±27.3 °C

Index of Refraction

1.785

LogP

2.81

Molecular Formula

C8H3Br2N3

Molecular Weight

300.938

PSA

52.47000

Storage condition

2-8°C

Vapour Pressure

0.0±1.1 mmHg at 25°C

Applications of 3,6-Dibromo-1H-indazole-4-carbonitrile

The applications of 3,6-dibromo-1H-indazole-4-carbonitrile are diverse:

  • Pharmaceuticals: As a potential lead compound in drug discovery targeting bacterial infections and cancer.
  • Agricultural Chemicals: Its antimicrobial properties may allow for use in developing new pesticides or fungicides.
  • Material Science: The compound can be utilized in creating advanced materials due to its unique electronic properties.

Interaction Studies of 3,6-Dibromo-1H-indazole-4-carbonitrile

Interaction studies have demonstrated that 3,6-dibromo-1H-indazole-4-carbonitrile may act as an inhibitor for several cytochrome P450 enzymes, which are crucial for drug metabolism. This suggests that it could influence pharmacokinetics when used in combination with other drugs. Further studies are necessary to elucidate its complete interaction profile with biological macromolecules.

Biological Activity of 3,6-Dibromo-1H-indazole-4-carbonitrile

The compound exhibits notable biological activity, particularly in antimicrobial and anticancer research. Studies have indicated that indazole derivatives possess significant antibacterial properties, making 3,6-dibromo-1H-indazole-4-carbonitrile a candidate for further investigation in drug development. Its structure suggests potential interactions with various biological targets, including enzymes involved in cancer proliferation pathways.