C163-0104 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-acetamidophenoxy)-5-nitrophenyl]butanamide

C163-0104 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-acetamidophenoxy)-5-nitrophenyl]butanamide
C163-0104 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-acetamidophenoxy)-5-nitrophenyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C163-0104
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-acetamidophenoxy)-5-nitrophenyl]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

C163-0104

Molecular Formula

C22H21ClN6O7 (C22 H21 ClN6 O7)

Compound Name

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-acetamidophenoxy)-5-nitrophenyl]butanamide

IUPAC name

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[3-(4-acetamidophenoxy)-5-nitrophenyl]butanamide

SMILES

CC(Nc(cc1)ccc1Oc1cc([N+]([O-])=O)cc(NC(CCCn(c(C)c2Cl)nc2[N+]([O-])=O)=O)c1)=O

InChI

InChI=1S/C22H21ClN6O7/c1-13-21(23)22(29(34)35)26-27(13)9-3-4-20(31)25-16-10-17(28(32)33)12-19(11-16)36-18-7-5-15(6-8-18)24-14(2)30/h5-8,10-12H,3-4,9H2,1-2H3,(H,24,30)(H,25,31)

InChI Key

INGHBDCHDBBINT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.9

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

2.955

Distribution Coefficient, logD

2.951

Water Solubility, LogSw

-4.08

Polar Surface Area

133.777

Acid Dissociation Constant (pKa)

9.48

Base Dissociation Constant (pKb)

0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C163-0104 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C163-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C163-0104?
Check Price and Availability of C163-0104, 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 C163-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C163-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C163-0104
  • 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 C163-0104 available by request