C226-4185 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]acetamide

C226-4185 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]acetamide
C226-4185 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-4185
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]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

C226-4185

Molecular Formula

C17H18N6O4S (C17 H18 N6 O4 S)

Compound Name

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]acetamide

IUPAC name

N-(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)-2-[(3-methyl-4-nitro-1H-pyrazol-5-yl)sulfanyl]acetamide

SMILES

Cc1n[nH]c(SCC(NC(C2=O)=C(C)N(C)N2c2ccccc2)=O)c1[N+]([O-])=O

InChI

InChI=1S/C17H18N6O4S/c1-10-15(23(26)27)16(20-19-10)28-9-13(24)18-14-11(2)21(3)22(17(14)25)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,24)(H,19,20)

InChI Key

ZGDUNCVCEJPGSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.755

Distribution Coefficient, logD

0.713

Water Solubility, LogSw

-1.95

Polar Surface Area

99.747

Acid Dissociation Constant (pKa)

8.39

Base Dissociation Constant (pKb)

1.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

C226-4185 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C226-4185 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-4185?
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What is the minimum amount of C226-4185 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-4185
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-4185
  • 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 C226-4185 available by request