8007-2290 Screening compound: methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate

8007-2290 Screening compound: methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
8007-2290 Screening compound: methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-2290
methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[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

8007-2290

Molecular Formula

C19H14N4O6 (C19 H14 N4 O6)

Compound Name

methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate

IUPAC name

methyl 6a-(3-nitrophenyl)-46-dioxo-5-phenyl-1H3aH4H5H6H6aH-pyrrolo[34-c]pyrazole-3-carboxylate

SMILES

COC(C(C1C(N(C2=O)c3ccccc3)=O)=NNC12c1cccc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C19H14N4O6/c1-29-17(25)15-14-16(24)22(12-7-3-2-4-8-12)18(26)19(14,21-20-15)11-6-5-9-13(10-11)23(27)28/h2-10,14,21H,1H3

InChI Key

IHDJIERXLABMQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01031897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.34

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.105

Distribution Coefficient, logD

-1.344

Water Solubility, LogSw

-2.87

Polar Surface Area

107.730

Acid Dissociation Constant (pKa)

3.95

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

15.79

8007-2290 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 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 8007-2290 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-2290?
Check Price and Availability of 8007-2290, 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 8007-2290 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-2290
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-2290
  • 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 8007-2290 available by request