4487-0681 Screening compound: 4-chloro-3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole

4487-0681 Screening compound: 4-chloro-3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole
4487-0681 Screening compound: 4-chloro-3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 4487-0681
4-chloro-3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole

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

4487-0681

Molecular Formula

C12H10ClN3O3 (C12 H10 ClN3 O3)

Compound Name

4-chloro-3,5-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole

IUPAC name

4-chloro-35-dimethyl-1-(3-nitrobenzoyl)-1H-pyrazole

SMILES

Cc(n(C(c1cc([N+]([O-])=O)ccc1)=O)nc1C)c1Cl

InChI

InChI=1S/C12H10ClN3O3/c1-7-11(13)8(2)15(14-7)12(17)9-4-3-5-10(6-9)16(18)19/h3-6H,1-2H3

InChI Key

UNCODQNESIWJHU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02631281

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

279.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.173

Distribution Coefficient, logD

2.173

Water Solubility, LogSw

-3.28

Polar Surface Area

61.234

Acid Dissociation Constant (pKa)

27.51

Base Dissociation Constant (pKb)

-1.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4487-0681 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4487-0681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4487-0681?
Check Price and Availability of 4487-0681, 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 4487-0681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4487-0681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4487-0681
  • 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 4487-0681 available by request