2083-0777 Screening compound: prop-2-en-1-yl 2-chloro-5-(5-{[(4E)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate

2083-0777 Screening compound: prop-2-en-1-yl 2-chloro-5-(5-{[(4E)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate
2083-0777 Screening compound: prop-2-en-1-yl 2-chloro-5-(5-{[(4E)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2083-0777
prop-2-en-1-yl 2-chloro-5-(5-{[(4E)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-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

2083-0777

Molecular Formula

C26H18ClF3N2O4 (C26 H18 ClF3 N2 O4)

Compound Name

prop-2-en-1-yl 2-chloro-5-(5-{[(4E)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate

IUPAC name

prop-2-en-1-yl 2-chloro-5-(5-{[(4E)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-45-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoate

SMILES

CC(/C(/C1=O)=C\c2ccc(-c(cc3)cc(C(OCC=C)=O)c3Cl)o2)=NN1c1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C26H18ClF3N2O4/c1-3-11-35-25(34)21-12-16(7-9-22(21)27)23-10-8-19(36-23)14-20-15(2)31-32(24(20)33)18-6-4-5-17(13-18)26(28,29)30/h3-10,12-14H,1,11H2,2H3

InChI Key

HHGSEFZYKRQLQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01157440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.89

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.744

Distribution Coefficient, logD

6.744

Water Solubility, LogSw

-6.41

Polar Surface Area

54.204

Acid Dissociation Constant (pKa)

27.44

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

2083-0777 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 2083-0777 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2083-0777?
Check Price and Availability of 2083-0777, 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 2083-0777 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2083-0777
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2083-0777
  • 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 2083-0777 available by request