C100-0796 Screening compound: 1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2,3-dimethoxybenzoate

C100-0796 Screening compound: 1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2,3-dimethoxybenzoate
C100-0796 Screening compound: 1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2,3-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0796
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2,3-dimethoxybenzoate

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

C100-0796

Molecular Formula

C24H28N2O4S (C24 H28 N2 O4 S)

Compound Name

1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 2,3-dimethoxybenzoate

IUPAC name

1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl 23-dimethoxybenzoate

SMILES

CC(C)(C)n1nc(C)c(Sc2ccc(C)cc2)c1OC(c(cccc1OC)c1OC)=O

InChI

InChI=1S/C24H28N2O4S/c1-15-11-13-17(14-12-15)31-21-16(2)25-26(24(3,4)5)22(21)30-23(27)18-9-8-10-19(28-6)20(18)29-7/h8-14H,1-7H3

InChI Key

WKJZJQSSVBATGK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.326

Distribution Coefficient, logD

5.326

Water Solubility, LogSw

-5.41

Polar Surface Area

50.593

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C100-0796 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 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 C100-0796 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0796?
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What is the minimum amount of C100-0796 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0796
  • 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 C100-0796 available by request