5618-0036 Screening compound: 4-[(4Z)-4-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

5618-0036 Screening compound: 4-[(4Z)-4-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
5618-0036 Screening compound: 4-[(4Z)-4-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5618-0036
4-[(4Z)-4-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

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

5618-0036

Molecular Formula

C22H12F3N3O6 (C22 H12 F3 N3 O6)

Compound Name

4-[(4Z)-4-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

4-[(4Z)-4-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-5-oxo-3-(trifluoromethyl)-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

[O-][N+](c(cccc1)c1-c1ccc(/C=C(/C(C(F)(F)F)=NN2c(cc3)ccc3C(O)=O)\C2=O)o1)=O

InChI

InChI=1S/C22H12F3N3O6/c23-22(24,25)19-16(20(29)27(26-19)13-7-5-12(6-8-13)21(30)31)11-14-9-10-18(34-14)15-3-1-2-4-17(15)28(32)33/h1-11H,(H,30,31)

InChI Key

IKSQQZOUVQBOOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05625653

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.35

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.561

Distribution Coefficient, logD

2.166

Water Solubility, LogSw

-4.51

Polar Surface Area

95.472

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

5618-0036 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 5618-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5618-0036?
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What is the minimum amount of 5618-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5618-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5618-0036
  • 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 5618-0036 available by request