3972-0014 Screening compound: ethyl 4-[(4Z)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

3972-0014 Screening compound: ethyl 4-[(4Z)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
3972-0014 Screening compound: ethyl 4-[(4Z)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-3,5-dioxopyrazolidin-1-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3972-0014
ethyl 4-[(4Z)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

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

3972-0014

Molecular Formula

C19H16N2O5 (C19 H16 N2 O5)

Compound Name

ethyl 4-[(4Z)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

IUPAC name

ethyl 4-[(4Z)-4-[(2E)-3-(furan-2-yl)prop-2-en-1-ylidene]-35-dioxopyrazolidin-1-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(C(/C1=C\C=C\c2ccco2)=O)NC1=O)=O

InChI

InChI=1S/C19H16N2O5/c1-2-25-19(24)13-8-10-14(11-9-13)21-18(23)16(17(22)20-21)7-3-5-15-6-4-12-26-15/h3-12H,2H2,1H3,(H,20,22)

InChI Key

BIBATJXGPBHLPB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02628512

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.604

Distribution Coefficient, logD

1.313

Water Solubility, LogSw

-2.71

Polar Surface Area

71.262

Acid Dissociation Constant (pKa)

6.13

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

3972-0014 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 3972-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3972-0014?
Check Price and Availability of 3972-0014, 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 3972-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3972-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3972-0014
  • 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 3972-0014 available by request