8020-7249 Screening compound: methyl 4-(1-isopropyl-5-nitro-3,6-dioxo-2,3,4,5,6,7-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate

8020-7249 Screening compound: methyl 4-(1-isopropyl-5-nitro-3,6-dioxo-2,3,4,5,6,7-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate
8020-7249 Screening compound: methyl 4-(1-isopropyl-5-nitro-3,6-dioxo-2,3,4,5,6,7-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-7249
methyl 4-(1-isopropyl-5-nitro-3,6-dioxo-2,3,4,5,6,7-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate

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

8020-7249

Molecular Formula

C17H18N4O6 (C17 H18 N4 O6)

Compound Name

methyl 4-(1-isopropyl-5-nitro-3,6-dioxo-2,3,4,5,6,7-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)benzoate

IUPAC name

methyl 4-[5-nitro-36-dioxo-1-(propan-2-yl)-1H2H3H4H5H6H7H-pyrazolo[34-b]pyridin-4-yl]benzoate

SMILES

CC(C)N(C(NC(C1[N+]([O-])=O)=O)=C2C1c(cc1)ccc1C(OC)=O)NC2=O

InChI

InChI=1S/C17H18N4O6/c1-8(2)20-14-12(15(22)19-20)11(13(21(25)26)16(23)18-14)9-4-6-10(7-5-9)17(24)27-3/h4-8,11,13H,1-3H3,(H,18,23)(H,19,22)

InChI Key

DBWFIJXTLAZRHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26098832

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.35

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.880

Distribution Coefficient, logD

-3.473

Water Solubility, LogSw

-2.02

Polar Surface Area

107.299

Acid Dissociation Constant (pKa)

3.05

Base Dissociation Constant (pKb)

-3.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.29

8020-7249 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-7249 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8020-7249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-7249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-7249
  • 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 8020-7249 available by request