5618-0081 Screening compound: propyl 4-[(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoate

5618-0081 Screening compound: propyl 4-[(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoate
5618-0081 Screening compound: propyl 4-[(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5618-0081
propyl 4-[(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-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

5618-0081

Molecular Formula

C25H25F3N2O5 (C25 H25 F3 N2 O5)

Compound Name

propyl 4-[(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoate

IUPAC name

propyl 4-[(4Z)-4-[(34-diethoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)-45-dihydro-1H-pyrazol-1-yl]benzoate

SMILES

CCCOC(c(cc1)ccc1N(C1=O)N=C(C(F)(F)F)/C1=C/c(cc1)cc(OCC)c1OCC)=O

InChI

InChI=1S/C25H25F3N2O5/c1-4-13-35-24(32)17-8-10-18(11-9-17)30-23(31)19(22(29-30)25(26,27)28)14-16-7-12-20(33-5-2)21(15-16)34-6-3/h7-12,14-15H,4-6,13H2,1-3H3

InChI Key

GULBCMFFTKYCJH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05041817

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.236

Distribution Coefficient, logD

5.236

Water Solubility, LogSw

-5.17

Polar Surface Area

61.882

Acid Dissociation Constant (pKa)

27.80

Base Dissociation Constant (pKb)

-0.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

References: we are preparing a list of scientific research reports with 5618-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5618-0081?
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What is the minimum amount of 5618-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5618-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5618-0081
  • 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 5618-0081 available by request