S553-0112 Screening compound: 3,5-diethyl 1-(2-oxopropyl)-1H-pyrazole-3,5-dicarboxylate

S553-0112 Screening compound: 3,5-diethyl 1-(2-oxopropyl)-1H-pyrazole-3,5-dicarboxylate
S553-0112 Screening compound: 3,5-diethyl 1-(2-oxopropyl)-1H-pyrazole-3,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S553-0112
3,5-diethyl 1-(2-oxopropyl)-1H-pyrazole-3,5-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

S553-0112

Molecular Formula

C12H16N2O5 (C12 H16 N2 O5)

Compound Name

3,5-diethyl 1-(2-oxopropyl)-1H-pyrazole-3,5-dicarboxylate

IUPAC name

35-diethyl 1-(2-oxopropyl)-1H-pyrazole-35-dicarboxylate

SMILES

CCOC(c1cc(C(OCC)=O)nn1CC(C)=O)=O

InChI

InChI=1S/C12H16N2O5/c1-4-18-11(16)9-6-10(12(17)19-5-2)14(13-9)7-8(3)15/h6H,4-5,7H2,1-3H3

InChI Key

JKXSKJQHYGBMCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14785551

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

268.27

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.506

Distribution Coefficient, logD

0.506

Water Solubility, LogSw

-0.72

Polar Surface Area

68.311

Acid Dissociation Constant (pKa)

21.57

Base Dissociation Constant (pKb)

-5.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S553-0112 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Antiviral Library (67538 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S553-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S553-0112?
Check Price and Availability of S553-0112, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S553-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S553-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S553-0112
  • 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 S553-0112 available by request