C100-0504 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-fluorobenzoate

C100-0504 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-fluorobenzoate
C100-0504 Screening compound: 1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C100-0504
1-tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-yl 4-fluorobenzoate

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

C100-0504

Molecular Formula

C21H21FN2O2S (C21 H21 FN2 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)n1nc(C)c(Sc2ccccc2)c1OC(c(cc1)ccc1F)=O

InChI

InChI=1S/C21H21FN2O2S/c1-14-18(27-17-8-6-5-7-9-17)19(24(23-14)21(2,3)4)26-20(25)15-10-12-16(22)13-11-15/h5-13H,1-4H3

InChI Key

WNBQUWTYQPMJJQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03996078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.735

Distribution Coefficient, logD

4.735

Water Solubility, LogSw

-4.65

Polar Surface Area

35.245

Acid Dissociation Constant (pKa)

30.41

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

C100-0504 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 C100-0504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C100-0504?
Check Price and Availability of C100-0504, 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 C100-0504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C100-0504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C100-0504
  • 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 C100-0504 available by request