C163-0052 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}butanamide

C163-0052 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}butanamide
C163-0052 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C163-0052
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}butanamide

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

C163-0052

Molecular Formula

C16H16ClN5O3S (C16 H16 ClN5 O3 S)

Compound Name

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}butanamide

IUPAC name

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H5H6H-cyclopenta[b]thiophen-2-yl}butanamide

SMILES

Cc(n(CCCC(Nc(sc1c2CCC1)c2C#N)=O)nc1[N+]([O-])=O)c1Cl

InChI

InChI=1S/C16H16ClN5O3S/c1-9-14(17)15(22(24)25)20-21(9)7-3-6-13(23)19-16-11(8-18)10-4-2-5-12(10)26-16/h2-7H2,1H3,(H,19,23)

InChI Key

QZLBGGOQBRTFQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05026996

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.85

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.108

Distribution Coefficient, logD

0.314

Water Solubility, LogSw

-3.63

Polar Surface Area

87.523

Acid Dissociation Constant (pKa)

5.61

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

C163-0052 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C163-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C163-0052?
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What is the minimum amount of C163-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C163-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C163-0052
  • 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 C163-0052 available by request