4588-0232 Screening compound: 2-chloro-5-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

4588-0232 Screening compound: 2-chloro-5-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
4588-0232 Screening compound: 2-chloro-5-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4588-0232
2-chloro-5-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-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

4588-0232

Molecular Formula

C22H17ClN2O5 (C22 H17 ClN2 O5)

Compound Name

2-chloro-5-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

2-chloro-5-[(4E)-4-{[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]methylidene}-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

CC(/C(/C1=O)=C\c(cc2)cc(OC)c2OCC#C)=NN1c(cc1)cc(C(O)=O)c1Cl

InChI

InChI=1S/C22H17ClN2O5/c1-4-9-30-19-8-5-14(11-20(19)29-3)10-16-13(2)24-25(21(16)26)15-6-7-18(23)17(12-15)22(27)28/h1,5-8,10-12H,9H2,2-3H3,(H,27,28)

InChI Key

CNXMEUZFQWUKLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02913708

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.84

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.575

Distribution Coefficient, logD

-0.228

Water Solubility, LogSw

-3.82

Polar Surface Area

69.130

Acid Dissociation Constant (pKa)

3.60

Base Dissociation Constant (pKb)

0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

4588-0232 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4588-0232 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4588-0232?
Check Price and Availability of 4588-0232, 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 4588-0232 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4588-0232
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4588-0232
  • 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 4588-0232 available by request