8006-5034 Screening compound: 2-{[4-(tert-butyl)phenyl]sulfanyl}-1-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone

8006-5034 Screening compound: 2-{[4-(tert-butyl)phenyl]sulfanyl}-1-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone
8006-5034 Screening compound: 2-{[4-(tert-butyl)phenyl]sulfanyl}-1-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-5034
2-{[4-(tert-butyl)phenyl]sulfanyl}-1-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone

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

8006-5034

Molecular Formula

C17H22N2OS (C17 H22 N2 OS)

Compound Name

2-{[4-(tert-butyl)phenyl]sulfanyl}-1-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone

IUPAC name

2-[(4-tert-butylphenyl)sulfanyl]-1-(35-dimethyl-1H-pyrazol-1-yl)ethan-1-one

SMILES

CC(C)(C)c(cc1)ccc1SCC(n1nc(C)cc1C)=O

InChI

InChI=1S/C17H22N2OS/c1-12-10-13(2)19(18-12)16(20)11-21-15-8-6-14(7-9-15)17(3,4)5/h6-10H,11H2,1-5H3

InChI Key

VRZCUHAGBJLNQQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00825433

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.845

Distribution Coefficient, logD

3.845

Water Solubility, LogSw

-3.85

Polar Surface Area

26.778

Acid Dissociation Constant (pKa)

16.75

Base Dissociation Constant (pKb)

1.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.18

8006-5034 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-5034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-5034?
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What is the minimum amount of 8006-5034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-5034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-5034
  • 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 8006-5034 available by request