C226-4177 Screening compound: 2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide

C226-4177 Screening compound: 2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide
C226-4177 Screening compound: 2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-4177
2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide

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

C226-4177

Molecular Formula

C13H14N4O3S2 (C13 H14 N4 O3 S2)

Compound Name

2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide

IUPAC name

2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[2-(methylsulfanyl)phenyl]acetamide

SMILES

Cc1n[nH]c(SCC(Nc(cccc2)c2SC)=O)c1[N+]([O-])=O

InChI

InChI=1S/C13H14N4O3S2/c1-8-12(17(19)20)13(16-15-8)22-7-11(18)14-9-5-3-4-6-10(9)21-2/h3-6H,7H2,1-2H3,(H,14,18)(H,15,16)

InChI Key

YQLYEWATQLZHKI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03829462

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.261

Distribution Coefficient, logD

2.250

Water Solubility, LogSw

-2.65

Polar Surface Area

78.668

Acid Dissociation Constant (pKa)

6.05

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C226-4177 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C226-4177 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-4177?
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What is the minimum amount of C226-4177 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-4177
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-4177
  • 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 C226-4177 available by request