C100-0804 Screening compound: 1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl furan-2-carboxylate

C100-0804 Screening compound: 1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl furan-2-carboxylate
C100-0804 Screening compound: 1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl furan-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0804
1-tert-butyl-3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazol-5-yl furan-2-carboxylate

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

C100-0804

Molecular Formula

C20H22N2O3S (C20 H22 N2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)n1nc(C)c(Sc2ccc(C)cc2)c1OC(c1ccco1)=O

InChI

InChI=1S/C20H22N2O3S/c1-13-8-10-15(11-9-13)26-17-14(2)21-22(20(3,4)5)18(17)25-19(23)16-7-6-12-24-16/h6-12H,1-5H3

InChI Key

GDSOMEVXFLOMLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456861

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.437

Distribution Coefficient, logD

4.437

Water Solubility, LogSw

-4.39

Polar Surface Area

43.824

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C100-0804 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C100-0804 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0804?
Check Price and Availability of C100-0804, 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 C100-0804 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0804
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0804
  • 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 C100-0804 available by request