3448-7561 Screening compound: 2-chloro-5-[(4E)-3-methyl-5-oxo-4-[(2-oxo-1,2-dihydroquinolin-3-yl)methylidene]-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

3448-7561 Screening compound: 2-chloro-5-[(4E)-3-methyl-5-oxo-4-[(2-oxo-1,2-dihydroquinolin-3-yl)methylidene]-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
3448-7561 Screening compound: 2-chloro-5-[(4E)-3-methyl-5-oxo-4-[(2-oxo-1,2-dihydroquinolin-3-yl)methylidene]-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3448-7561
2-chloro-5-[(4E)-3-methyl-5-oxo-4-[(2-oxo-1,2-dihydroquinolin-3-yl)methylidene]-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

3448-7561

Molecular Formula

C21H14ClN3O4 (C21 H14 ClN3 O4)

Compound Name

2-chloro-5-[(4E)-3-methyl-5-oxo-4-[(2-oxo-1,2-dihydroquinolin-3-yl)methylidene]-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid

IUPAC name

2-chloro-5-[(4E)-3-methyl-5-oxo-4-[(2-oxo-12-dihydroquinolin-3-yl)methylidene]-45-dihydro-1H-pyrazol-1-yl]benzoic acid

SMILES

CC(/C(/C1=O)=C\C2=Cc(cccc3)c3NC2=O)=NN1c(cc1)cc(C(O)=O)c1Cl

InChI

InChI=1S/C21H14ClN3O4/c1-11-15(9-13-8-12-4-2-3-5-18(12)23-19(13)26)20(27)25(24-11)14-6-7-17(22)16(10-14)21(28)29/h2-10H,1H3,(H,23,26)(H,28,29)

InChI Key

QOMPWXBJYIGNBR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02060594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.81

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.330

Distribution Coefficient, logD

-0.473

Water Solubility, LogSw

-3.65

Polar Surface Area

78.873

Acid Dissociation Constant (pKa)

3.60

Base Dissociation Constant (pKb)

-0.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

3448-7561 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3448-7561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3448-7561?
Check Price and Availability of 3448-7561, 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 3448-7561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3448-7561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3448-7561
  • 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 3448-7561 available by request