3772-3906 Screening compound: (4Z)-3-methyl-1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

3772-3906 Screening compound: (4Z)-3-methyl-1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-5-one
3772-3906 Screening compound: (4Z)-3-methyl-1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3772-3906
(4Z)-3-methyl-1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

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

3772-3906

Molecular Formula

C17H16N2OS (C17 H16 N2 OS)

Compound Name

(4Z)-3-methyl-1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

IUPAC name

(4Z)-3-methyl-1-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methylidene]-45-dihydro-1H-pyrazol-5-one

SMILES

Cc1c(/C=C(/C(C)=NN2c3ccc(C)cc3)\C2=O)scc1

InChI

InChI=1S/C17H16N2OS/c1-11-4-6-14(7-5-11)19-17(20)15(13(3)18-19)10-16-12(2)8-9-21-16/h4-10H,1-3H3

InChI Key

YKUMGCPORBSQGL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02324096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.39

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.125

Distribution Coefficient, logD

4.125

Water Solubility, LogSw

-4.17

Polar Surface Area

26.605

Acid Dissociation Constant (pKa)

27.44

Base Dissociation Constant (pKb)

-6.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

3772-3906 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3772-3906 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3772-3906?
Check Price and Availability of 3772-3906, 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 3772-3906 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3772-3906
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3772-3906
  • 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 3772-3906 available by request