8014-9173 Screening compound: 1-[4-(1-adamantyl)piperazino]-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-ethanone

8014-9173 Screening compound: 1-[4-(1-adamantyl)piperazino]-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-ethanone
8014-9173 Screening compound: 1-[4-(1-adamantyl)piperazino]-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9173
1-[4-(1-adamantyl)piperazino]-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-ethanone

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

8014-9173

Molecular Formula

C20H28BrN5O3 (C20 H28 BrN5 O3)

Compound Name

1-[4-(1-adamantyl)piperazino]-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-1-ethanone

IUPAC name

1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)ethan-1-one

SMILES

Cc(n(CC(N(CC1)CCN1C1(CC(C2)C3)CC3CC2C1)=O)nc1[N+]([O-])=O)c1Br

InChI

InChI=1S/C20H28BrN5O3/c1-13-18(21)19(26(28)29)22-25(13)12-17(27)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3

InChI Key

MGXIPEDNGLURJP-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.049

Distribution Coefficient, logD

3.009

Water Solubility, LogSw

-3.12

Polar Surface Area

66.602

Acid Dissociation Constant (pKa)

24.99

Base Dissociation Constant (pKb)

6.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

80.00

8014-9173 in Drug Discovery

Included in Screening Libraries

Human GPCR Annotated Library (5539 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8014-9173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-9173?
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What is the minimum amount of 8014-9173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-9173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9173
  • 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 8014-9173 available by request