2039-0469 Screening compound: 5-amino-3-[(1Z)-1-cyano-2-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile

2039-0469 Screening compound: 5-amino-3-[(1Z)-1-cyano-2-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile
2039-0469 Screening compound: 5-amino-3-[(1Z)-1-cyano-2-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2039-0469
5-amino-3-[(1Z)-1-cyano-2-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile

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

2039-0469

Molecular Formula

C23H15N7O2 (C23 H15 N7 O2)

Compound Name

5-amino-3-[(1Z)-1-cyano-2-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile

IUPAC name

5-amino-3-[(1Z)-1-cyano-2-[1-(4-nitrophenyl)-1H-pyrrol-2-yl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile

SMILES

Nc(n(-c1ccccc1)nc1/C(/C#N)=C/c2cccn2-c(cc2)ccc2[N+]([O-])=O)c1C#N

InChI

InChI=1S/C23H15N7O2/c24-14-16(22-21(15-25)23(26)29(27-22)18-5-2-1-3-6-18)13-20-7-4-12-28(20)17-8-10-19(11-9-17)30(31)32/h1-13H,26H2

InChI Key

ZJIHFYIJTHTTCT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01161036

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.911

Distribution Coefficient, logD

3.911

Water Solubility, LogSw

-4.56

Polar Surface Area

103.853

Acid Dissociation Constant (pKa)

16.79

Base Dissociation Constant (pKb)

-3.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

2039-0469 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2039-0469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2039-0469?
Check Price and Availability of 2039-0469, 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 2039-0469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2039-0469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2039-0469
  • 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 2039-0469 available by request