D126-0680 Screening compound: 3-(2-hydroxy-5-methylphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one

D126-0680 Screening compound: 3-(2-hydroxy-5-methylphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one
D126-0680 Screening compound: 3-(2-hydroxy-5-methylphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D126-0680
3-(2-hydroxy-5-methylphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-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

D126-0680

Molecular Formula

C29H29N3O6 (C29 H29 N3 O6)

Compound Name

3-(2-hydroxy-5-methylphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one

IUPAC name

3-(2-hydroxy-5-methylphenyl)-5-[(4-methoxyphenyl)methyl]-4-(345-trimethoxyphenyl)-1H4H5H6H-pyrrolo[34-c]pyrazol-6-one

SMILES

Cc(cc1)cc(-c2n[nH]c3c2C(c(cc2OC)cc(OC)c2OC)N(Cc(cc2)ccc2OC)C3=O)c1O

InChI

InChI=1S/C29H29N3O6/c1-16-6-11-21(33)20(12-16)25-24-26(31-30-25)29(34)32(15-17-7-9-19(35-2)10-8-17)27(24)18-13-22(36-3)28(38-5)23(14-18)37-4/h6-14,27,33H,15H2,1-5H3,(H,30,31)/t27-/m0/s1

InChI Key

NUBNYHWAPJSAGM-MHZLTWQESA-N

MDL Number (MFCD)

MFCD07427235

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.113

Distribution Coefficient, logD

5.109

Water Solubility, LogSw

-4.70

Polar Surface Area

87.208

Acid Dissociation Constant (pKa)

9.40

Base Dissociation Constant (pKb)

-3.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.10

D126-0680 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D126-0680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D126-0680?
Check Price and Availability of D126-0680, 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 D126-0680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D126-0680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D126-0680
  • 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 D126-0680 available by request