7591-0841 Screening compound: 2-methyl-4-[(5-methyl-3-isoxazolyl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrol-3-yl cyanide

7591-0841 Screening compound: 2-methyl-4-[(5-methyl-3-isoxazolyl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrol-3-yl cyanide
7591-0841 Screening compound: 2-methyl-4-[(5-methyl-3-isoxazolyl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrol-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0841
2-methyl-4-[(5-methyl-3-isoxazolyl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrol-3-yl cyanide

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

7591-0841

Molecular Formula

C11H9F3N4O2 (C11 H9 F3 N4 O2)

Compound Name

2-methyl-4-[(5-methyl-3-isoxazolyl)amino]-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrol-3-yl cyanide

IUPAC name

n/a

SMILES

Cc1cc(NC(C(F)(F)F)(C(C#N)=C(C)N2)C2=O)no1

InChI

InChI=1S/C11H9F3N4O2/c1-5-3-8(18-20-5)17-10(11(12,13)14)7(4-15)6(2)16-9(10)19/h3H,1-2H3,(H,16,19)(H,17,18)/t10-/m0/s1

InChI Key

ZEVSQXXDADLVAD-JTQLQIEISA-N

MDL Number (MFCD)

MFCD06013710

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.21

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.975

Distribution Coefficient, logD

1.406

Water Solubility, LogSw

-2.58

Polar Surface Area

74.572

Acid Dissociation Constant (pKa)

6.97

Base Dissociation Constant (pKb)

-1.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

7591-0841 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 7591-0841 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0841?
Check Price and Availability of 7591-0841, 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 7591-0841 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0841
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0841
  • 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 7591-0841 available by request