5311-0252 Screening compound: methyl 3-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)propanoate

5311-0252 Screening compound: methyl 3-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)propanoate
5311-0252 Screening compound: methyl 3-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5311-0252
methyl 3-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)propanoate

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

5311-0252

Molecular Formula

C23H25BrN2O5S (C23 H25 BrN2 O5 S)

Compound Name

methyl 3-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)propanoate

IUPAC name

methyl 3-({2-[3-(4-bromophenyl)-5-(23-dimethoxyphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)propanoate

SMILES

COC(CCSCC(N(C(C1)c(cccc2OC)c2OC)N=C1c(cc1)ccc1Br)=O)=O

InChI

InChI=1S/C23H25BrN2O5S/c1-29-20-6-4-5-17(23(20)31-3)19-13-18(15-7-9-16(24)10-8-15)25-26(19)21(27)14-32-12-11-22(28)30-2/h4-10,19H,11-14H2,1-3H3/t19-/m1/s1

InChI Key

RBUYUWKEAUUFEF-LJQANCHMSA-N

MDL Number (MFCD)

MFCD05033381

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.722

Distribution Coefficient, logD

4.722

Water Solubility, LogSw

-4.55

Polar Surface Area

62.785

Acid Dissociation Constant (pKa)

19.12

Base Dissociation Constant (pKb)

-1.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

5311-0252 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 5311-0252 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5311-0252?
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What is the minimum amount of 5311-0252 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5311-0252
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5311-0252
  • 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 5311-0252 available by request