5547-0728 Screening compound: 4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate

5547-0728 Screening compound: 4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate
5547-0728 Screening compound: 4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5547-0728
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate

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

5547-0728

Molecular Formula

C24H24N4O6 (C24 H24 N4 O6)

Compound Name

4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate

IUPAC name

4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate

SMILES

Cc1n[nH]c(O)c1C(c(c(C)n[nH]1)c1O)c(cc1)cc(OC)c1OC(c(cc1)ccc1OC)=O

InChI

InChI=1S/C24H24N4O6/c1-12-19(22(29)27-25-12)21(20-13(2)26-28-23(20)30)15-7-10-17(18(11-15)33-4)34-24(31)14-5-8-16(32-3)9-6-14/h5-11,21H,1-4H3,(H2,25,27,29)(H2,26,28,30)

InChI Key

AXDVGYOZZNSGES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04499898

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.481

Distribution Coefficient, logD

2.259

Water Solubility, LogSw

-2.93

Polar Surface Area

115.931

Acid Dissociation Constant (pKa)

7.57

Base Dissociation Constant (pKb)

3.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

5547-0728 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5547-0728 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5547-0728?
Check Price and Availability of 5547-0728, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5547-0728 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5547-0728
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5547-0728
  • 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 5547-0728 available by request