S512-0022 Screening compound: 1,3-dimethyl-5-(3-phenoxypyrrolidine-1-carbonyl)-1H-pyrazole

S512-0022 Screening compound: 1,3-dimethyl-5-(3-phenoxypyrrolidine-1-carbonyl)-1H-pyrazole
S512-0022 Screening compound: 1,3-dimethyl-5-(3-phenoxypyrrolidine-1-carbonyl)-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S512-0022
1,3-dimethyl-5-(3-phenoxypyrrolidine-1-carbonyl)-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

S512-0022

Molecular Formula

C16H19N3O2 (C16 H19 N3 O2)

Compound Name

1,3-dimethyl-5-(3-phenoxypyrrolidine-1-carbonyl)-1H-pyrazole

IUPAC name

13-dimethyl-5-(3-phenoxypyrrolidine-1-carbonyl)-1H-pyrazole

SMILES

Cc1nn(C)c(C(N(CC2)CC2Oc2ccccc2)=O)c1

InChI

InChI=1S/C16H19N3O2/c1-12-10-15(18(2)17-12)16(20)19-9-8-14(11-19)21-13-6-4-3-5-7-13/h3-7,10,14H,8-9,11H2,1-2H3/t14-/m1/s1

InChI Key

DIYLNNBOCGLEBG-CQSZACIVSA-N

MDL Number (MFCD)

MFCD30462520

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.537

Distribution Coefficient, logD

1.537

Water Solubility, LogSw

-1.90

Polar Surface Area

36.770

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

2.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

S512-0022 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S512-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S512-0022?
Check Price and Availability of S512-0022, 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 S512-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S512-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S512-0022
  • 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 S512-0022 available by request