S544-0331 Screening compound: 1-ethyl-5-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl}-1H-pyrazole

S544-0331 Screening compound: 1-ethyl-5-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl}-1H-pyrazole
S544-0331 Screening compound: 1-ethyl-5-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl}-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-0331
1-ethyl-5-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl}-1H-pyrazole

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S544-0331

Molecular Formula

C18H22FN3O2 (C18 H22 FN3 O2)

Compound Name

1-ethyl-5-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl}-1H-pyrazole

IUPAC name

1-ethyl-5-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl}-1H-pyrazole

SMILES

CCn1nccc1C(N1CC(CCOc(cc2)ccc2F)CC1)=O

InChI

InChI=1S/C18H22FN3O2/c1-2-22-17(7-10-20-22)18(23)21-11-8-14(13-21)9-12-24-16-5-3-15(19)4-6-16/h3-7,10,14H,2,8-9,11-13H2,1H3

InChI Key

UFYMATCYXYNLPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29014651

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.736

Distribution Coefficient, logD

2.736

Water Solubility, LogSw

-2.72

Polar Surface Area

37.421

Acid Dissociation Constant (pKa)

25.44

Base Dissociation Constant (pKb)

1.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.44

S544-0331 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S544-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-0331?
Check Price and Availability of S544-0331, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S544-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-0331
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S544-0331 available by request