8016-1102 Screening compound: 4-[9-(4-methoxyphenyl)-1,3-dioxohexahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazol-2(1H)-yl]benzonitrile

8016-1102 Screening compound: 4-[9-(4-methoxyphenyl)-1,3-dioxohexahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazol-2(1H)-yl]benzonitrile
8016-1102 Screening compound: 4-[9-(4-methoxyphenyl)-1,3-dioxohexahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazol-2(1H)-yl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1102
4-[9-(4-methoxyphenyl)-1,3-dioxohexahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazol-2(1H)-yl]benzonitrile

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

8016-1102

Molecular Formula

C22H20N4O3 (C22 H20 N4 O3)

Compound Name

4-[9-(4-methoxyphenyl)-1,3-dioxohexahydro-5H-pyrazolo[1,2-a]pyrrolo[3,4-c]pyrazol-2(1H)-yl]benzonitrile

IUPAC name

4-[7-(4-methoxyphenyl)-35-dioxo-148-triazatricyclo[6.3.0.0^{26}]undecan-4-yl]benzonitrile

SMILES

COc1ccc(C(C2C(N3c(cc4)ccc4C#N)=O)N(CCC4)N4C2C3=O)cc1

InChI

InChI=1S/C22H20N4O3/c1-29-17-9-5-15(6-10-17)19-18-20(25-12-2-11-24(19)25)22(28)26(21(18)27)16-7-3-14(13-23)4-8-16/h3-10,18-20H,2,11-12H2,1H3

InChI Key

LIRWCOCGFMKMCY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02995666

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.436

Distribution Coefficient, logD

1.436

Water Solubility, LogSw

-1.93

Polar Surface Area

60.657

Acid Dissociation Constant (pKa)

14.64

Base Dissociation Constant (pKb)

0.35

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

31.82

8016-1102 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8016-1102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1102?
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What is the minimum amount of 8016-1102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1102
  • 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 8016-1102 available by request