3536-0061 Screening compound: 4-[2-({[(4E)-3-methyl-1-(4-nitrophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide

3536-0061 Screening compound: 4-[2-({[(4E)-3-methyl-1-(4-nitrophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide
3536-0061 Screening compound: 4-[2-({[(4E)-3-methyl-1-(4-nitrophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3536-0061
4-[2-({[(4E)-3-methyl-1-(4-nitrophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide

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

3536-0061

Molecular Formula

C21H27N7O3S (C21 H27 N7 O3 S)

Compound Name

4-[2-({[(4E)-3-methyl-1-(4-nitrophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide

IUPAC name

4-[2-({[(4E)-3-methyl-1-(4-nitrophenyl)-5-oxo-45-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]-N-(prop-2-en-1-yl)piperazine-1-carbothioamide

SMILES

CC(/C(/C1=O)=C\NCCN(CC2)CCN2C(NCC=C)=S)=NN1c(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C21H27N7O3S/c1-3-8-23-21(32)26-13-11-25(12-14-26)10-9-22-15-19-16(2)24-27(20(19)29)17-4-6-18(7-5-17)28(30)31/h3-7,15,22H,1,8-14H2,2H3,(H,23,32)

InChI Key

FUDYDJSCZXUGIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01951555

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.138

Distribution Coefficient, logD

0.302

Water Solubility, LogSw

-2.34

Polar Surface Area

88.066

Acid Dissociation Constant (pKa)

13.29

Base Dissociation Constant (pKb)

8.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

3536-0061 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 3536-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3536-0061?
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What is the minimum amount of 3536-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3536-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3536-0061
  • 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 3536-0061 available by request