8012-5173 Screening compound: N-ethyl-4-[2-({[(4E)-1-(4-fluorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]piperazine-1-carbothioamide

8012-5173 Screening compound: N-ethyl-4-[2-({[(4E)-1-(4-fluorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]piperazine-1-carbothioamide
8012-5173 Screening compound: N-ethyl-4-[2-({[(4E)-1-(4-fluorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]piperazine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5173
N-ethyl-4-[2-({[(4E)-1-(4-fluorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}amino)ethyl]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

8012-5173

Molecular Formula

C22H31FN6OS (C22 H31 FN6 OS)

Compound Name

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

IUPAC name

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

SMILES

CCCC(/C(/C1=O)=C\NCCN(CC2)CCN2C(NCC)=S)=NN1c(cc1)ccc1F

InChI

InChI=1S/C22H31FN6OS/c1-3-5-20-19(21(30)29(26-20)18-8-6-17(23)7-9-18)16-24-10-11-27-12-14-28(15-13-27)22(31)25-4-2/h6-9,16,24H,3-5,10-15H2,1-2H3,(H,25,31)

InChI Key

HWYSJKWJBBJKSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.002

Distribution Coefficient, logD

1.167

Water Solubility, LogSw

-2.59

Polar Surface Area

55.199

Acid Dissociation Constant (pKa)

13.31

Base Dissociation Constant (pKb)

8.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

8012-5173 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-5173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5173?
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What is the minimum amount of 8012-5173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5173
  • 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 8012-5173 available by request