M111-0796 Screening compound: (2E)-3-(3-chlorophenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)prop-2-enamide

M111-0796 Screening compound: (2E)-3-(3-chlorophenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
M111-0796 Screening compound: (2E)-3-(3-chlorophenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M111-0796
(2E)-3-(3-chlorophenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)prop-2-enamide

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

M111-0796

Molecular Formula

C21H28ClN3O (C21 H28 ClN3 O)

Compound Name

(2E)-3-(3-chlorophenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)prop-2-enamide

IUPAC name

(2E)-3-(3-chlorophenyl)-N-[(1-ethyl-35-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)prop-2-enamide

SMILES

CCn1nc(C)c(CN(CC(C)C)C(/C=C/c2cccc(Cl)c2)=O)c1C

InChI

InChI=1S/C21H28ClN3O/c1-6-25-17(5)20(16(4)23-25)14-24(13-15(2)3)21(26)11-10-18-8-7-9-19(22)12-18/h7-12,15H,6,13-14H2,1-5H3

InChI Key

MSENUCCHDFEXKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15141038

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.93

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.400

Distribution Coefficient, logD

4.399

Water Solubility, LogSw

-4.58

Polar Surface Area

30.200

Acid Dissociation Constant (pKa)

23.54

Base Dissociation Constant (pKb)

6.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

M111-0796 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 M111-0796 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M111-0796?
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What is the minimum amount of M111-0796 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M111-0796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M111-0796
  • 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 M111-0796 available by request