6996-1467 Screening compound: benzyl 5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

6996-1467 Screening compound: benzyl 5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
6996-1467 Screening compound: benzyl 5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6996-1467
benzyl 5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

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

6996-1467

Molecular Formula

C20H17N3O4 (C20 H17 N3 O4)

Compound Name

benzyl 5-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

IUPAC name

benzyl 5-(4-methylphenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-c]pyrazole-3-carboxylate

SMILES

Cc(cc1)ccc1N(C(C1C(C(OCc2ccccc2)=O)=NNC11)=O)C1=O

InChI

InChI=1S/C20H17N3O4/c1-12-7-9-14(10-8-12)23-18(24)15-16(19(23)25)21-22-17(15)20(26)27-11-13-5-3-2-4-6-13/h2-10,15-16,21H,11H2,1H3

InChI Key

YASHCXBRCRLSEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04178025

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.124

Distribution Coefficient, logD

1.909

Water Solubility, LogSw

-2.57

Polar Surface Area

74.012

Acid Dissociation Constant (pKa)

7.59

Base Dissociation Constant (pKb)

-1.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.00

6996-1467 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 6996-1467 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6996-1467?
Check Price and Availability of 6996-1467, 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 6996-1467 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6996-1467
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6996-1467
  • 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 6996-1467 available by request