6049-0401 Screening compound: 4,5-diethyl 1-{2-[3-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate

6049-0401 Screening compound: 4,5-diethyl 1-{2-[3-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
6049-0401 Screening compound: 4,5-diethyl 1-{2-[3-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-0401
4,5-diethyl 1-{2-[3-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate

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

6049-0401

Molecular Formula

C28H31N5O6 (C28 H31 N5 O6)

Compound Name

4,5-diethyl 1-{2-[3-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate

IUPAC name

45-diethyl 1-{2-[3-(25-dimethylphenyl)-5-(4-methoxyphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H-123-triazole-45-dicarboxylate

SMILES

CCOC(c1c(C(OCC)=O)nnn1CC(N(C(C1)c(cc2)ccc2OC)N=C1c1c(C)ccc(C)c1)=O)=O

InChI

InChI=1S/C28H31N5O6/c1-6-38-27(35)25-26(28(36)39-7-2)32(31-29-25)16-24(34)33-23(19-10-12-20(37-5)13-11-19)15-22(30-33)21-14-17(3)8-9-18(21)4/h8-14,23H,6-7,15-16H2,1-5H3/t23-/m0/s1

InChI Key

VFMAXEOFVOYTEU-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03466713

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.58

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.126

Distribution Coefficient, logD

4.126

Water Solubility, LogSw

-4.19

Polar Surface Area

101.646

Acid Dissociation Constant (pKa)

19.12

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

6049-0401 in Drug Discovery

Included in Screening Libraries

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

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with 6049-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-0401?
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What is the minimum amount of 6049-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-0401
  • 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 6049-0401 available by request