2039-0491 Screening compound: 5-amino-3-[(1Z)-1-cyano-2-[5-nitro-2,4-bis(piperidin-1-yl)phenyl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile

2039-0491 Screening compound: 5-amino-3-[(1Z)-1-cyano-2-[5-nitro-2,4-bis(piperidin-1-yl)phenyl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile
2039-0491 Screening compound: 5-amino-3-[(1Z)-1-cyano-2-[5-nitro-2,4-bis(piperidin-1-yl)phenyl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2039-0491
5-amino-3-[(1Z)-1-cyano-2-[5-nitro-2,4-bis(piperidin-1-yl)phenyl]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

2039-0491

Molecular Formula

C29H30N8O2 (C29 H30 N8 O2)

Compound Name

5-amino-3-[(1Z)-1-cyano-2-[5-nitro-2,4-bis(piperidin-1-yl)phenyl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile

IUPAC name

5-amino-3-[(1Z)-1-cyano-2-[5-nitro-24-bis(piperidin-1-yl)phenyl]eth-1-en-1-yl]-1-phenyl-1H-pyrazole-4-carbonitrile

SMILES

Nc(n(-c1ccccc1)nc1/C(/C#N)=C/c(c(N2CCCCC2)c2)cc([N+]([O-])=O)c2N2CCCCC2)c1C#N

InChI

InChI=1S/C29H30N8O2/c30-19-22(28-24(20-31)29(32)36(33-28)23-10-4-1-5-11-23)16-21-17-27(37(38)39)26(35-14-8-3-9-15-35)18-25(21)34-12-6-2-7-13-34/h1,4-5,10-11,16-18H,2-3,6-9,12-15,32H2

InChI Key

DXMUXLUTHQVNME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00809269

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.132

Distribution Coefficient, logD

5.132

Water Solubility, LogSw

-5.46

Polar Surface Area

107.326

Acid Dissociation Constant (pKa)

16.79

Base Dissociation Constant (pKb)

0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.50

2039-0491 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2039-0491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2039-0491?
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What is the minimum amount of 2039-0491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2039-0491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2039-0491
  • 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 2039-0491 available by request