C226-4105 Screening compound: 2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[(pyridin-3-yl)methyl]acetamide

C226-4105 Screening compound: 2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[(pyridin-3-yl)methyl]acetamide
C226-4105 Screening compound: 2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[(pyridin-3-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-4105
2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]-N-[(pyridin-3-yl)methyl]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

C226-4105

Molecular Formula

C12H13N5O3S (C12 H13 N5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1n[nH]c(SCC(NCc2cnccc2)=O)c1[N+]([O-])=O

InChI

InChI=1S/C12H13N5O3S/c1-8-11(17(19)20)12(16-15-8)21-7-10(18)14-6-9-3-2-4-13-5-9/h2-5H,6-7H2,1H3,(H,14,18)(H,15,16)

InChI Key

YQHCGWFFRDCDEU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03829422

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

307.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.659

Distribution Coefficient, logD

0.646

Water Solubility, LogSw

-1.53

Polar Surface Area

90.206

Acid Dissociation Constant (pKa)

6.05

Base Dissociation Constant (pKb)

5.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C226-4105 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C226-4105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-4105?
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What is the minimum amount of C226-4105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-4105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-4105
  • 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 C226-4105 available by request