8009-9500 Screening compound: ethyl 6-amino-4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

8009-9500 Screening compound: ethyl 6-amino-4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
8009-9500 Screening compound: ethyl 6-amino-4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-9500
ethyl 6-amino-4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

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

8009-9500

Molecular Formula

C22H23ClN4O3 (C22 H23 ClN4 O3)

Compound Name

ethyl 6-amino-4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

IUPAC name

ethyl 6-amino-4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

SMILES

CCCC(OC(N)=C(C1c(c(C)nn2-c3ccccc3)c2Cl)C#N)=C1C(OCC)=O

InChI

InChI=1S/C22H23ClN4O3/c1-4-9-16-19(22(28)29-5-2)18(15(12-24)21(25)30-16)17-13(3)26-27(20(17)23)14-10-7-6-8-11-14/h6-8,10-11,18H,4-5,9,25H2,1-3H3/t18-/m0/s1

InChI Key

JOMPOPOEVBEWNN-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01554770

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.9

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.637

Distribution Coefficient, logD

3.637

Water Solubility, LogSw

-4.14

Polar Surface Area

82.440

Acid Dissociation Constant (pKa)

14.20

Base Dissociation Constant (pKb)

-1.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

8009-9500 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8009-9500 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-9500?
Check Price and Availability of 8009-9500, 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 8009-9500 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-9500
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-9500
  • 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 8009-9500 available by request