structure of 1-(2-(pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

1-(2-(pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

CAS No.: 1000802-52-7
M. Wt: 291.197
M. Fa: C15H26BN3O2
InChI Key: LVIRZMJTRPDFGU-UHFFFAOYSA-N
Appearance: White To Off-White Solid

Names and Identifiers of 1000802-52-7

CAS Number

1000802-52-7

MDL Number

MFCD16659795

IUPAC Name

1-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

InChI

InChI=1S/C15H26BN3O2/c1-14(2)15(3,4)21-16(20-14)13-11-17-19(12-13)10-9-18-7-5-6-8-18/h11-12H,5-10H2,1-4H3

InChIKey

LVIRZMJTRPDFGU-UHFFFAOYSA-N

Canonical SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCN3CCCC3

UNSPSC Code

12352100

Physical and chemical properties of 1000802-52-7

Acidity coefficient

9.83±0.20(Predicted)

Boiling Point

416.9±25.0 °C at 760 mmHg

Density

1.1±0.1 g/cm3

Exact Mass

291.211823

Flash Point

205.9±23.2 °C

Index of Refraction

1.551

LogP

1.21600

Molecular Formula

C15H26BN3O2

Molecular Weight

291.197

PSA

39.52000

Storage condition

2-8°C

Vapour Pressure

0.0±1.0 mmHg at 25°C

Safety Information of 1000802-52-7

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1000802-52-7

The unique structure of 1-(2-(pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole lends itself to various applications:

  • Medicinal Chemistry: As a potential drug candidate due to its biological activities.
  • Materials Science: Its boron-containing structure may be useful in creating new materials with specific properties.
  • Agricultural Chemistry: Potential use in developing agrochemicals for pest control or plant growth regulation.

Interaction Studies of 1000802-52-7

Interaction studies focus on how this compound interacts with biological targets such as enzymes or receptors. Preliminary studies suggest that it may bind to specific targets involved in cellular signaling pathways or metabolic processes. Further research is needed to elucidate these interactions fully and determine their implications for therapeutic uses.

Biological Activity of 1000802-52-7

Research into the biological activity of 1-(2-(pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole indicates potential pharmacological properties. Compounds with similar structures have been studied for their roles as:

  • Anticancer agents: Pyrazole derivatives often exhibit cytotoxicity against various cancer cell lines.
  • Antimicrobial agents: Some studies suggest that compounds with similar frameworks may possess antibacterial or antifungal properties.
  • Neurological agents: Due to the presence of the pyrrolidine ring, there may be implications for neuropharmacological effects.

Physical sample testing spectrum (NMR) of 1000802-52-7

Physical sample testing spectrum (NMR) of 1000802-52-7