2082-0074 Screening compound: 2-(4-{[(4Z)-1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetonitrile

2082-0074 Screening compound: 2-(4-{[(4Z)-1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetonitrile
2082-0074 Screening compound: 2-(4-{[(4Z)-1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2082-0074
2-(4-{[(4Z)-1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetonitrile

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

2082-0074

Molecular Formula

C20H16ClN3O4 (C20 H16 ClN3 O4)

Compound Name

2-(4-{[(4Z)-1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetonitrile

IUPAC name

2-(4-{[(4Z)-1-(3-chloro-4-methylphenyl)-35-dioxopyrazolidin-4-ylidene]methyl}-2-methoxyphenoxy)acetonitrile

SMILES

Cc(ccc(N(C(/C1=C\c(cc2)cc(OC)c2OCC#N)=O)NC1=O)c1)c1Cl

InChI

InChI=1S/C20H16ClN3O4/c1-12-3-5-14(11-16(12)21)24-20(26)15(19(25)23-24)9-13-4-6-17(28-8-7-22)18(10-13)27-2/h3-6,9-11H,8H2,1-2H3,(H,23,25)

InChI Key

ANZSLYWBDLCRNE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01158387

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.82

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.811

Distribution Coefficient, logD

2.405

Water Solubility, LogSw

-3.48

Polar Surface Area

75.386

Acid Dissociation Constant (pKa)

7.21

Base Dissociation Constant (pKb)

-8.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

2082-0074 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 2082-0074 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2082-0074?
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What is the minimum amount of 2082-0074 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2082-0074
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2082-0074
  • 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 2082-0074 available by request