C618-0831 Screening compound: N-(2-cyanoethyl)-2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-phenylacetamide

C618-0831 Screening compound: N-(2-cyanoethyl)-2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-phenylacetamide
C618-0831 Screening compound: N-(2-cyanoethyl)-2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C618-0831
N-(2-cyanoethyl)-2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-phenylacetamide

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

C618-0831

Molecular Formula

C22H18N4O3 (C22 H18 N4 O3)

Compound Name

N-(2-cyanoethyl)-2-{8-methyl-4-oxo-1H,4H-chromeno[4,3-c]pyrazol-1-yl}-N-phenylacetamide

IUPAC name

N-(2-cyanoethyl)-2-{8-methyl-4-oxo-1H4H-chromeno[43-c]pyrazol-1-yl}-N-phenylacetamide

SMILES

Cc(cc1)cc(-c2c3cnn2CC(N(CCC#N)c2ccccc2)=O)c1OC3=O

InChI

InChI=1S/C22H18N4O3/c1-15-8-9-19-17(12-15)21-18(22(28)29-19)13-24-26(21)14-20(27)25(11-5-10-23)16-6-3-2-4-7-16/h2-4,6-9,12-13H,5,11,14H2,1H3

InChI Key

PLKYZMMJFJHFDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14777534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.510

Distribution Coefficient, logD

2.510

Water Solubility, LogSw

-3.00

Polar Surface Area

67.295

Acid Dissociation Constant (pKa)

21.52

Base Dissociation Constant (pKb)

-2.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

C618-0831 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C618-0831 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C618-0831?
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What is the minimum amount of C618-0831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C618-0831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C618-0831
  • 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 C618-0831 available by request