D398-0072 Screening compound: 1-methyl-3-[2-(thiophen-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-1H-pyrazole

D398-0072 Screening compound: 1-methyl-3-[2-(thiophen-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-1H-pyrazole
D398-0072 Screening compound: 1-methyl-3-[2-(thiophen-2-yl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D398-0072
1-methyl-3-[2-(thiophen-2-yl)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

D398-0072

Molecular Formula

C14H14F3N3OS (C14 H14 F3 N3 OS)

Compound Name

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

IUPAC name

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

SMILES

Cn(c(C(F)(F)F)c1)nc1C(N(CCC1)C1c1cccs1)=O

InChI

InChI=1S/C14H14F3N3OS/c1-19-12(14(15,16)17)8-9(18-19)13(21)20-6-2-4-10(20)11-5-3-7-22-11/h3,5,7-8,10H,2,4,6H2,1H3/t10-/m0/s1

InChI Key

WBUAVFYXIXMIFJ-JTQLQIEISA-N

MDL Number (MFCD)

MFCD14826359

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.35

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

2.310

Distribution Coefficient, logD

2.310

Water Solubility, LogSw

-2.65

Polar Surface Area

31.209

Acid Dissociation Constant (pKa)

26.65

Base Dissociation Constant (pKb)

-2.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

D398-0072 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D398-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D398-0072?
Check Price and Availability of D398-0072, 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 D398-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D398-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D398-0072
  • 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 D398-0072 available by request