8018-0006 Screening compound: ethyl 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

8018-0006 Screening compound: ethyl 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
8018-0006 Screening compound: ethyl 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0006
ethyl 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

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

8018-0006

Molecular Formula

C9H9N5O5 (C9 H9 N5 O5)

Compound Name

ethyl 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

IUPAC name

ethyl 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-124-oxadiazole-5-carboxylate

SMILES

CCOC(c1nc(Cn(cc2)nc2[N+]([O-])=O)no1)=O

InChI

InChI=1S/C9H9N5O5/c1-2-18-9(15)8-10-6(12-19-8)5-13-4-3-7(11-13)14(16)17/h3-4H,2,5H2,1H3

InChI Key

XXDFURHWMUTQIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07021773

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

267.2

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.264

Distribution Coefficient, logD

0.264

Water Solubility, LogSw

-1.52

Polar Surface Area

101.165

Acid Dissociation Constant (pKa)

30.32

Base Dissociation Constant (pKb)

-4.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8018-0006 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 8018-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0006?
Check Price and Availability of 8018-0006, 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 8018-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0006
  • 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 8018-0006 available by request