4896-0986 Screening compound: 4-[(6-bromo-2H-1,3-benzodioxol-5-yl)(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

4896-0986 Screening compound: 4-[(6-bromo-2H-1,3-benzodioxol-5-yl)(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
4896-0986 Screening compound: 4-[(6-bromo-2H-1,3-benzodioxol-5-yl)(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-0986
4-[(6-bromo-2H-1,3-benzodioxol-5-yl)(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

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

4896-0986

Molecular Formula

C30H27BrN4O4 (C30 H27 BrN4 O4)

Compound Name

4-[(6-bromo-2H-1,3-benzodioxol-5-yl)(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

IUPAC name

4-[(6-bromo-2H-13-benzodioxol-5-yl)(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)methyl]-15-dimethyl-2-phenyl-23-dihydro-1H-pyrazol-3-one

SMILES

CC(N(C)N1c2ccccc2)=C(C(C(C2=O)=C(C)N(C)N2c2ccccc2)c(cc2OCOc2c2)c2Br)C1=O

InChI

InChI=1S/C30H27BrN4O4/c1-18-26(29(36)34(32(18)3)20-11-7-5-8-12-20)28(22-15-24-25(16-23(22)31)39-17-38-24)27-19(2)33(4)35(30(27)37)21-13-9-6-10-14-21/h5-16,28H,17H2,1-4H3

InChI Key

CLXJWLAWBUJMQM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00813425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

587.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.645

Distribution Coefficient, logD

3.645

Water Solubility, LogSw

-3.79

Polar Surface Area

57.175

Acid Dissociation Constant (pKa)

29.44

Base Dissociation Constant (pKb)

-2.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

4896-0986 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 4896-0986 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4896-0986 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-0986
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-0986
  • 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 4896-0986 available by request