SD50-0081 Screening compound: 6-(1-azepanylcarbonyl)-2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3(2H)-one

SD50-0081 Screening compound: 6-(1-azepanylcarbonyl)-2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3(2H)-one
SD50-0081 Screening compound: 6-(1-azepanylcarbonyl)-2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SD50-0081
6-(1-azepanylcarbonyl)-2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3(2H)-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

SD50-0081

Molecular Formula

C21H27N3O2 (C21 H27 N3 O2)

Compound Name

6-(1-azepanylcarbonyl)-2-phenyl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3(2H)-one

IUPAC name

n/a

SMILES

O=C(C(CC1)CCC(NN2c3ccccc3)=C1C2=O)N1CCCCCC1

InChI

InChI=1S/C21H27N3O2/c25-20(23-14-6-1-2-7-15-23)16-10-12-18-19(13-11-16)22-24(21(18)26)17-8-4-3-5-9-17/h3-5,8-9,16,22H,1-2,6-7,10-15H2/t16-/m1/s1

InChI Key

YRNXRJUWSMNAFV-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.094

Distribution Coefficient, logD

2.731

Water Solubility, LogSw

-3.14

Polar Surface Area

46.519

Acid Dissociation Constant (pKa)

7.28

Base Dissociation Constant (pKb)

4.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.38

SD50-0081 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 SD50-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SD50-0081?
Check Price and Availability of SD50-0081, 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 SD50-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SD50-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SD50-0081
  • 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 SD50-0081 available by request