8011-8506 Screening compound: 2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile

8011-8506 Screening compound: 2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
8011-8506 Screening compound: 2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-8506
2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile

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

8011-8506

Molecular Formula

C14H16N4O2 (C14 H16 N4 O2)

Compound Name

2-(3-nitrophenyl)-2-(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile

IUPAC name

2-(3-nitrophenyl)-2-(355-trimethyl-45-dihydro-1H-pyrazol-1-yl)acetonitrile

SMILES

CC1(C)N(C(c2cccc([N+]([O-])=O)c2)C#N)N=C(C)C1

InChI

InChI=1S/C14H16N4O2/c1-10-8-14(2,3)17(16-10)13(9-15)11-5-4-6-12(7-11)18(19)20/h4-7,13H,8H2,1-3H3/t13-/m1/s1

InChI Key

FRVKOHQIMGMBGE-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD02946521

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

272.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.010

Distribution Coefficient, logD

3.009

Water Solubility, LogSw

-3.16

Polar Surface Area

63.035

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

4.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

8011-8506 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8011-8506 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-8506?
Check Price and Availability of 8011-8506, 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 8011-8506 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-8506
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-8506
  • 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 8011-8506 available by request