6049-0395 Screening compound: 5-(4-chlorophenyl)-1-{2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

6049-0395 Screening compound: 5-(4-chlorophenyl)-1-{2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione
6049-0395 Screening compound: 5-(4-chlorophenyl)-1-{2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-0395
5-(4-chlorophenyl)-1-{2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

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

6049-0395

Molecular Formula

C28H22Cl2N6O4 (C28 H22 Cl2 N6 O4)

Compound Name

5-(4-chlorophenyl)-1-{2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

IUPAC name

5-(4-chlorophenyl)-1-{2-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazole-46-dione

SMILES

COc1ccc(C(C2)N(C(CN(C3C(N4c(cc5)ccc5Cl)=O)N=NC3C4=O)=O)N=C2c(cc2)ccc2Cl)cc1

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

577.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.199

Distribution Coefficient, logD

4.199

Water Solubility, LogSw

-4.82

Polar Surface Area

91.537

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

0.13

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

21.40

6049-0395 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6049-0395 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-0395?
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What is the minimum amount of 6049-0395 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-0395
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-0395
  • 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 6049-0395 available by request