C226-4130 Screening compound: N-methyl-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-phenylacetamide

C226-4130 Screening compound: N-methyl-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-phenylacetamide
C226-4130 Screening compound: N-methyl-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-4130
N-methyl-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-phenylacetamide

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

C226-4130

Molecular Formula

C13H14N4O3S (C13 H14 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1n[nH]c(SCC(N(C)c2ccccc2)=O)c1[N+]([O-])=O

InChI

InChI=1S/C13H14N4O3S/c1-9-12(17(19)20)13(15-14-9)21-8-11(18)16(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)

InChI Key

UCWXGDBITHJWDO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03829437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.647

Distribution Coefficient, logD

1.636

Water Solubility, LogSw

-2.33

Polar Surface Area

71.329

Acid Dissociation Constant (pKa)

6.05

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C226-4130 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C226-4130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-4130?
Check Price and Availability of C226-4130, 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 C226-4130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-4130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-4130
  • 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 C226-4130 available by request