4194-0027 Screening compound: 1-(5-bromopyridine-3-carbonyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea

4194-0027 Screening compound: 1-(5-bromopyridine-3-carbonyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea
4194-0027 Screening compound: 1-(5-bromopyridine-3-carbonyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4194-0027
1-(5-bromopyridine-3-carbonyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea

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

4194-0027

Molecular Formula

C18H16BrN5O2S (C18 H16 BrN5 O2 S)

Compound Name

1-(5-bromopyridine-3-carbonyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea

IUPAC name

1-(5-bromopyridine-3-carbonyl)-3-(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)thiourea

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(NC(c1cc(Br)cnc1)=O)=S

InChI

InChI=1S/C18H16BrN5O2S/c1-11-15(17(26)24(23(11)2)14-6-4-3-5-7-14)21-18(27)22-16(25)12-8-13(19)10-20-9-12/h3-10H,1-2H3,(H2,21,22,25,27)

InChI Key

TYZKKKJLRKFLAD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02923297

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.33

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.960

Distribution Coefficient, logD

1.651

Water Solubility, LogSw

-2.48

Polar Surface Area

63.228

Acid Dissociation Constant (pKa)

7.38

Base Dissociation Constant (pKb)

-8.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

4194-0027 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4194-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4194-0027?
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What is the minimum amount of 4194-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4194-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4194-0027
  • 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 4194-0027 available by request