D398-0453 Screening compound: 1-methyl-3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-1H-pyrazole

D398-0453 Screening compound: 1-methyl-3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-1H-pyrazole
D398-0453 Screening compound: 1-methyl-3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0453
1-methyl-3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-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

D398-0453

Molecular Formula

C17H18F3N3O (C17 H18 F3 N3 O)

Compound Name

1-methyl-3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-1H-pyrazole

IUPAC name

1-methyl-3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-1H-pyrazole

SMILES

Cc1c(C(CCC2)N2C(c2nn(C)c(C(F)(F)F)c2)=O)cccc1

InChI

InChI=1S/C17H18F3N3O/c1-11-6-3-4-7-12(11)14-8-5-9-23(14)16(24)13-10-15(17(18,19)20)22(2)21-13/h3-4,6-7,10,14H,5,8-9H2,1-2H3/t14-/m0/s1

InChI Key

IQMQAJMGGVNLLN-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD10702534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.34

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.117

Distribution Coefficient, logD

3.117

Water Solubility, LogSw

-3.03

Polar Surface Area

30.191

Acid Dissociation Constant (pKa)

23.76

Base Dissociation Constant (pKb)

-2.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.20

D398-0453 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
Mechanism of action:
  • Epigenetic
  • PPI modulators

References: we are preparing a list of scientific research reports with D398-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0453?
Check Price and Availability of D398-0453, 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 D398-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0453
  • 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 D398-0453 available by request