8006-5016 Screening compound: methyl 5-benzyl-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

8006-5016 Screening compound: methyl 5-benzyl-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
8006-5016 Screening compound: methyl 5-benzyl-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 8006-5016
methyl 5-benzyl-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

8006-5016

Molecular Formula

C14H13N3O4 (C14 H13 N3 O4)

Compound Name

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

IUPAC name

methyl 5-benzyl-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-c]pyrazole-3-carboxylate

SMILES

COC(C(C1C(N2Cc3ccccc3)=O)=NNC1C2=O)=O

InChI

InChI=1S/C14H13N3O4/c1-21-14(20)11-9-10(15-16-11)13(19)17(12(9)18)7-8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3

InChI Key

FIUVEANVUFVUGG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00684683

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

287.28

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.777

Distribution Coefficient, logD

0.692

Water Solubility, LogSw

-1.66

Polar Surface Area

74.940

Acid Dissociation Constant (pKa)

8.07

Base Dissociation Constant (pKb)

0.26

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.60

8006-5016 in Drug Discovery

Included in Screening Libraries

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

Fragments Library (11262 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8006-5016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-5016?
Check Price and Availability of 8006-5016, 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 8006-5016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-5016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-5016
  • 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 8006-5016 available by request