8017-5780 Screening compound: 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide

8017-5780 Screening compound: 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide
8017-5780 Screening compound: 3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5780
3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide

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

8017-5780

Molecular Formula

C15H11F3N6O4 (C15 H11 F3 N6 O4)

Compound Name

3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazole-5-carboxamide

IUPAC name

3-[(3-nitro-1H-pyrazol-1-yl)methyl]-N-{[4-(trifluoromethyl)phenyl]methyl}-124-oxadiazole-5-carboxamide

SMILES

[O-][N+](c1nn(Cc2noc(C(NCc3ccc(C(F)(F)F)cc3)=O)n2)cc1)=O

InChI

InChI=1S/C15H11F3N6O4/c16-15(17,18)10-3-1-9(2-4-10)7-19-13(25)14-20-11(22-28-14)8-23-6-5-12(21-23)24(26)27/h1-6H,7-8H2,(H,19,25)

InChI Key

VBOAODFVUMHCCY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06616654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.29

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.576

Distribution Coefficient, logD

1.576

Water Solubility, LogSw

-2.33

Polar Surface Area

104.825

Acid Dissociation Constant (pKa)

11.44

Base Dissociation Constant (pKb)

-2.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

8017-5780 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-5780 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5780?
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What is the minimum amount of 8017-5780 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5780
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5780
  • 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 8017-5780 available by request