structure of 4-(5-(4-Fluorobenzyl)-1H-pyrazol-3-yl)pyridine

4-(5-(4-Fluorobenzyl)-1H-pyrazol-3-yl)pyridine

CAS No.: 1001112-68-0
M. Wt: 253.27400
M. Fa: C15H12FN3
InChI Key: RGQWNRLBTXGYOQ-UHFFFAOYSA-N

Names and Identifiers of 1001112-68-0

CAS Number

1001112-68-0

IUPAC Name

4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]pyridine

InChI

InChI=1S/C15H12FN3/c16-13-3-1-11(2-4-13)9-14-10-15(19-18-14)12-5-7-17-8-6-12/h1-8,10H,9H2,(H,18,19)

InChIKey

RGQWNRLBTXGYOQ-UHFFFAOYSA-N

Canonical SMILES

C1=CC(=CC=C1CC2=CC(=NN2)C3=CC=NC=C3)F

Physical and chemical properties of 1001112-68-0

Exact Mass

253.10200

LogP

3.20160

Molecular Formula

C15H12FN3

Molecular Weight

253.27400

PSA

41.57000

Applications of 1001112-68-0

This compound has potential applications in:

  • Pharmaceutical Development: Due to its inhibitory effects on cytochrome P450 enzymes, it may serve as a lead compound for developing drugs that require metabolic modulation.
  • Agricultural Chemistry: Similar compounds have been explored for their herbicidal properties; thus, this compound may also find utility in agrochemical formulations.
  • Biological Research: It can be used as a tool compound in studies investigating enzyme inhibition and related pathways.

Interaction Studies of 1001112-68-0

Interaction studies have highlighted the ability of 4-(5-(4-Fluorobenzyl)-1H-pyrazol-3-yl)pyridine to bind to various biological targets. Notably, its interaction with cytochrome P450 enzymes suggests that it could affect the metabolism of other drugs, leading to altered pharmacokinetics. Molecular docking studies have been employed to predict binding affinities and orientations within active sites of these enzymes.

Biological Activity of 1001112-68-0

4-(5-(4-Fluorobenzyl)-1H-pyrazol-3-yl)pyridine exhibits significant biological activity, particularly as an inhibitor of cytochrome P450 enzymes, specifically CYP3A4. This inhibition suggests potential applications in drug metabolism modulation. Additionally, compounds with similar structures have been reported to possess antimicrobial and anticancer properties, indicating that this compound may also exhibit such activities.