S397-0458 Screening compound: 1-[(3-chlorophenyl)methyl]-4-{1-ethyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}piperazine

S397-0458 Screening compound: 1-[(3-chlorophenyl)methyl]-4-{1-ethyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}piperazine
S397-0458 Screening compound: 1-[(3-chlorophenyl)methyl]-4-{1-ethyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound S397-0458
1-[(3-chlorophenyl)methyl]-4-{1-ethyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}piperazine

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

S397-0458

Molecular Formula

C20H25ClN4O2 (C20 H25 ClN4 O2)

Compound Name

1-[(3-chlorophenyl)methyl]-4-{1-ethyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}piperazine

IUPAC name

1-[(3-chlorophenyl)methyl]-4-{1-ethyl-1H4H6H7H-pyrano[43-c]pyrazole-3-carbonyl}piperazine

SMILES

CCn1nc(C(N2CCN(Cc3cccc(Cl)c3)CC2)=O)c2c1CCOC2

InChI

InChI=1S/C20H25ClN4O2/c1-2-25-18-6-11-27-14-17(18)19(22-25)20(26)24-9-7-23(8-10-24)13-15-4-3-5-16(21)12-15/h3-5,12H,2,6-11,13-14H2,1H3

InChI Key

ASBNGAWJYIJZNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224364

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.807

Distribution Coefficient, logD

1.800

Water Solubility, LogSw

-2.59

Polar Surface Area

43.211

Acid Dissociation Constant (pKa)

21.75

Base Dissociation Constant (pKb)

5.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S397-0458 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S397-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S397-0458?
Check Price and Availability of S397-0458, 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 S397-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S397-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S397-0458
  • 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 S397-0458 available by request