C614-5941 Screening compound: 3-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-hexahydropyrazolo[1,2-a][1,2,4]triazol-1-one

C614-5941 Screening compound: 3-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-hexahydropyrazolo[1,2-a][1,2,4]triazol-1-one
C614-5941 Screening compound: 3-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-hexahydropyrazolo[1,2-a][1,2,4]triazol-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C614-5941
3-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-hexahydropyrazolo[1,2-a][1,2,4]triazol-1-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

C614-5941

Molecular Formula

C19H18F3N3O (C19 H18 F3 N3 O)

Compound Name

3-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-hexahydropyrazolo[1,2-a][1,2,4]triazol-1-one

IUPAC name

3-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-hexahydropyrazolo[12-a][124]triazol-1-one

SMILES

Cc1ccc(C(N(CCC2)N2C2=O)N2c2ccc(C(F)(F)F)cc2)cc1

InChI

InChI=1S/C19H18F3N3O/c1-13-3-5-14(6-4-13)17-23-11-2-12-24(23)18(26)25(17)16-9-7-15(8-10-16)19(20,21)22/h3-10,17H,2,11-12H2,1H3/t17-/m0/s1

InChI Key

MRIVALBMUDKHLC-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14776749

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.37

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.529

Distribution Coefficient, logD

4.529

Water Solubility, LogSw

-4.19

Polar Surface Area

23.240

Acid Dissociation Constant (pKa)

26.90

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

C614-5941 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C614-5941 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C614-5941?
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What is the minimum amount of C614-5941 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C614-5941
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C614-5941
  • 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 C614-5941 available by request