Y501-9660 Screening compound: 1-{2-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-5-(1-naphthyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione

Y501-9660 Screening compound: 1-{2-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-5-(1-naphthyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
Y501-9660 Screening compound: 1-{2-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-5-(1-naphthyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-9660
1-{2-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-5-(1-naphthyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-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

Y501-9660

Molecular Formula

C31H23BrN6O3 (C31 H23 BrN6 O3)

Compound Name

1-{2-[3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-5-(1-naphthyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione

IUPAC name

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

SMILES

O=C(CN(C1C(N2c3cccc4ccccc34)=O)N=NC1C2=O)N(C(C1)c2ccccc2)N=C1c(cc1)ccc1Br

InChI

InChI=1S/C31H23BrN6O3/c32-22-15-13-20(14-16-22)24-17-26(21-8-2-1-3-9-21)38(34-24)27(39)18-36-29-28(33-35-36)30(40)37(31(29)41)25-12-6-10-19-7-4-5-11-23(19)25/h1-16,26,28-29H,17-18H2

InChI Key

PGQXRJQFWNBJMS-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

607.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.122

Distribution Coefficient, logD

5.122

Water Solubility, LogSw

-6.14

Polar Surface Area

83.420

Acid Dissociation Constant (pKa)

11.20

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

16.13

Y501-9660 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 Y501-9660 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-9660?
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What is the minimum amount of Y501-9660 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9660
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9660
  • 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 Y501-9660 available by request