8009-2841 Screening compound: 2-methoxy-4-{[(4Z)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}phenyl propanoate

8009-2841 Screening compound: 2-methoxy-4-{[(4Z)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}phenyl propanoate
8009-2841 Screening compound: 2-methoxy-4-{[(4Z)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}phenyl propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-2841
2-methoxy-4-{[(4Z)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}phenyl propanoate

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

8009-2841

Molecular Formula

C22H19F3N2O4 (C22 H19 F3 N2 O4)

Compound Name

2-methoxy-4-{[(4Z)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}phenyl propanoate

IUPAC name

2-methoxy-4-{[(4Z)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-45-dihydro-1H-pyrazol-4-ylidene]methyl}phenyl propanoate

SMILES

CCC(Oc(ccc(/C=C(/C(C)=NN1c2cccc(C(F)(F)F)c2)\C1=O)c1)c1OC)=O

InChI

InChI=1S/C22H19F3N2O4/c1-4-20(28)31-18-9-8-14(11-19(18)30-3)10-17-13(2)26-27(21(17)29)16-7-5-6-15(12-16)22(23,24)25/h5-12H,4H2,1-3H3

InChI Key

DMZGKLFFOTZSQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01572815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.495

Distribution Coefficient, logD

4.495

Water Solubility, LogSw

-4.59

Polar Surface Area

53.358

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

-7.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

8009-2841 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 8009-2841 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-2841?
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What is the minimum amount of 8009-2841 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-2841
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-2841
  • 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 8009-2841 available by request