5634-0047 Screening compound: 2-(4-tert-butylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-2-yl]ethan-1-one

5634-0047 Screening compound: 2-(4-tert-butylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-2-yl]ethan-1-one
5634-0047 Screening compound: 2-(4-tert-butylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-2-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5634-0047
2-(4-tert-butylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-2-yl]ethan-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

5634-0047

Molecular Formula

C21H27F3N2O3 (C21 H27 F3 N2 O3)

Compound Name

2-(4-tert-butylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-2-yl]ethan-1-one

IUPAC name

2-(4-tert-butylphenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-2H3H3aH4H5H6H7H8H-cyclohepta[c]pyrazol-2-yl]ethan-1-one

SMILES

CC(C)(C)c(cc1)ccc1OCC(N1N=C(CCCCC2)C2C1(C(F)(F)F)O)=O

InChI

InChI=1S/C21H27F3N2O3/c1-19(2,3)14-9-11-15(12-10-14)29-13-18(27)26-20(28,21(22,23)24)16-7-5-4-6-8-17(16)25-26/h9-12,16,28H,4-8,13H2,1-3H3

InChI Key

VOWUSRYWUSPFRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03763275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.153

Distribution Coefficient, logD

5.153

Water Solubility, LogSw

-4.76

Polar Surface Area

50.224

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

3.39

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

References: we are preparing a list of scientific research reports with 5634-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5634-0047?
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What is the minimum amount of 5634-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5634-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5634-0047
  • 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 5634-0047 available by request