4607-0244 Screening compound: 2-(pyridine-3-carbonyl)-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ol

4607-0244 Screening compound: 2-(pyridine-3-carbonyl)-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ol
4607-0244 Screening compound: 2-(pyridine-3-carbonyl)-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4607-0244
2-(pyridine-3-carbonyl)-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ol

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

4607-0244

Molecular Formula

C15H16F3N3O2 (C15 H16 F3 N3 O2)

Compound Name

2-(pyridine-3-carbonyl)-3-(trifluoromethyl)-2H,3H,3aH,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ol

IUPAC name

2-(pyridine-3-carbonyl)-3-(trifluoromethyl)-2H3H3aH4H5H6H7H8H-cyclohepta[c]pyrazol-3-ol

SMILES

OC1(C(F)(F)F)N(C(c2cnccc2)=O)N=C2C1CCCCC2

InChI

InChI=1S/C15H16F3N3O2/c16-15(17,18)14(23)11-6-2-1-3-7-12(11)20-21(14)13(22)10-5-4-8-19-9-10/h4-5,8-9,11,23H,1-3,6-7H2

InChI Key

SUYMDQIIVHEGDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01459963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.391

Distribution Coefficient, logD

2.391

Water Solubility, LogSw

-1.93

Polar Surface Area

52.770

Acid Dissociation Constant (pKa)

12.08

Base Dissociation Constant (pKb)

2.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.33

4607-0244 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4607-0244 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4607-0244?
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What is the minimum amount of 4607-0244 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4607-0244
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4607-0244
  • 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 4607-0244 available by request