8007-8167 Screening compound: (4E)-4-[({2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl}amino)methylidene]-3-methyl-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one

8007-8167 Screening compound: (4E)-4-[({2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl}amino)methylidene]-3-methyl-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one
8007-8167 Screening compound: (4E)-4-[({2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl}amino)methylidene]-3-methyl-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-8167
(4E)-4-[({2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl}amino)methylidene]-3-methyl-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one

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

8007-8167

Molecular Formula

C28H36N6O4 (C28 H36 N6 O4)

Compound Name

(4E)-4-[({2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl}amino)methylidene]-3-methyl-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-one

IUPAC name

(4E)-4-[({2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl}amino)methylidene]-3-methyl-1-(4-nitrophenyl)-45-dihydro-1H-pyrazol-5-one

SMILES

CC(/C(/C1=O)=C\NCCN(CC2)CCN2C(C2(CC(C3)C4)CC4CC3C2)=O)=NN1c(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C28H36N6O4/c1-19-25(26(35)33(30-19)23-2-4-24(5-3-23)34(37)38)18-29-6-7-31-8-10-32(11-9-31)27(36)28-15-20-12-21(16-28)14-22(13-20)17-28/h2-5,18,20-22,29H,6-17H2,1H3

InChI Key

XLVVQYGSOAWTNE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02173860

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.63

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

3.222

Distribution Coefficient, logD

3.017

Water Solubility, LogSw

-3.36

Polar Surface Area

92.414

Acid Dissociation Constant (pKa)

13.29

Base Dissociation Constant (pKb)

7.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.70

8007-8167 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 8007-8167 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-8167?
Check Price and Availability of 8007-8167, 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 8007-8167 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-8167
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-8167
  • 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 8007-8167 available by request