4157-4042 Screening compound: 4-{[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

4157-4042 Screening compound: 4-{[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
4157-4042 Screening compound: 4-{[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4157-4042
4-{[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-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

4157-4042

Molecular Formula

C14H11ClF6N2O2S (C14 H11 ClF6 N2 O2 S)

Compound Name

4-{[2-chloro-1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]sulfanyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

IUPAC name

4-{[2-chloro-112-trifluoro-2-(trifluoromethoxy)ethyl]sulfanyl}-15-dimethyl-2-phenyl-23-dihydro-1H-pyrazol-3-one

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1SC(C(OC(F)(F)F)(F)Cl)(F)F

InChI

InChI=1S/C14H11ClF6N2O2S/c1-8-10(26-13(17,18)12(15,16)25-14(19,20)21)11(24)23(22(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3/t12-/m1/s1

InChI Key

VPSMBDFPVVSFJQ-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD03016349

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.76

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.405

Distribution Coefficient, logD

4.405

Water Solubility, LogSw

-4.66

Polar Surface Area

25.921

Acid Dissociation Constant (pKa)

29.44

Base Dissociation Constant (pKb)

-1.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.70

References: we are preparing a list of scientific research reports with 4157-4042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4157-4042?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4157-4042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4157-4042
  • 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 4157-4042 available by request