5795-0061 Screening compound: 4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1-(naphthalene-2-sulfinyl)-1H-pyrazole

5795-0061 Screening compound: 4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1-(naphthalene-2-sulfinyl)-1H-pyrazole
5795-0061 Screening compound: 4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1-(naphthalene-2-sulfinyl)-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 5795-0061
4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1-(naphthalene-2-sulfinyl)-1H-pyrazole

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

5795-0061

Molecular Formula

C21H17ClN2OS2 (C21 H17 ClN2 OS2)

Compound Name

4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1-(naphthalene-2-sulfinyl)-1H-pyrazole

IUPAC name

4-[(4-chlorophenyl)sulfanyl]-35-dimethyl-1-(naphthalene-2-sulfinyl)-1H-pyrazole

SMILES

Cc(n(nc1C)S(c2cc3ccccc3cc2)=O)c1Sc(cc1)ccc1Cl

InChI

InChI=1S/C21H19ClN2OS2/c1-14-21(26-19-10-8-18(22)9-11-19)15(2)24(23-14)27(25)20-12-7-16-5-3-4-6-17(16)13-20/h3-13H,27H2,1-2H3

InChI Key

WWQHPARXQGMKAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04208918

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.96

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.715

Distribution Coefficient, logD

5.715

Water Solubility, LogSw

-6.32

Polar Surface Area

27.049

Acid Dissociation Constant (pKa)

28.37

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

5795-0061 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5795-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5795-0061?
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What is the minimum amount of 5795-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5795-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5795-0061
  • 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 5795-0061 available by request