3788-0455 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[(4-methylphenyl)methyl]sulfanyl}acetamide

3788-0455 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[(4-methylphenyl)methyl]sulfanyl}acetamide
3788-0455 Screening compound: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[(4-methylphenyl)methyl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3788-0455
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[(4-methylphenyl)methyl]sulfanyl}acetamide

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

3788-0455

Molecular Formula

C21H23N3O2S (C21 H23 N3 O2 S)

Compound Name

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[(4-methylphenyl)methyl]sulfanyl}acetamide

IUPAC name

n/a

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(CSCc1ccc(C)cc1)=O

InChI

InChI=1S/C21H23N3O2S/c1-15-9-11-17(12-10-15)13-27-14-19(25)22-20-16(2)23(3)24(21(20)26)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,22,25)

InChI Key

FDXPNOBHEXPJSU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02806625

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.594

Distribution Coefficient, logD

2.338

Water Solubility, LogSw

-2.97

Polar Surface Area

43.497

Acid Dissociation Constant (pKa)

7.50

Base Dissociation Constant (pKb)

-6.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

3788-0455 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 3788-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3788-0455?
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What is the minimum amount of 3788-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3788-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3788-0455
  • 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 3788-0455 available by request