C100-0522 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 3,5-dimethoxybenzoate

C100-0522 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 3,5-dimethoxybenzoate
C100-0522 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 3,5-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0522
1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 3,5-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

C100-0522

Molecular Formula

C23H26N2O4S (C23 H26 N2 O4 S)

Compound Name

1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 3,5-dimethoxybenzoate

IUPAC name

1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 35-dimethoxybenzoate

SMILES

CC(C)(C)n1nc(C)c(Sc2ccccc2)c1OC(c1cc(OC)cc(OC)c1)=O

InChI

InChI=1S/C23H26N2O4S/c1-15-20(30-19-10-8-7-9-11-19)21(25(24-15)23(2,3)4)29-22(26)16-12-17(27-5)14-18(13-16)28-6/h7-14H,1-6H3

InChI Key

IEPJZVGKRLMYBQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456762

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.54

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

4.622

Distribution Coefficient, logD

4.622

Water Solubility, LogSw

-4.53

Polar Surface Area

50.333

Acid Dissociation Constant (pKa)

30.41

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

C100-0522 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antifungal Library (16415 compounds)

Antiviral Annotated Library (21441 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C100-0522 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0522?
Check Price and Availability of C100-0522, 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 C100-0522 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0522
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0522
  • 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 C100-0522 available by request