C453-0454 Screening compound: N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

C453-0454 Screening compound: N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
C453-0454 Screening compound: N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C453-0454
N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

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

C453-0454

Molecular Formula

C22H19ClFN3O3S (C22 H19 ClFN3 O3 S)

Compound Name

N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide

IUPAC name

N-[(2-chloro-4-fluorophenyl)methyl]-3-(34-dimethoxyphenyl)-1-methyl-1H-thieno[23-c]pyrazole-5-carboxamide

SMILES

Cn(c1c2cc(C(NCc(ccc(F)c3)c3Cl)=O)s1)nc2-c(cc1)cc(OC)c1OC

InChI

InChI=1S/C22H19ClFN3O3S/c1-27-22-15(20(26-27)12-5-7-17(29-2)18(8-12)30-3)10-19(31-22)21(28)25-11-13-4-6-14(24)9-16(13)23/h4-10H,11H2,1-3H3,(H,25,28)

InChI Key

COFLFBKSLSHIMA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14759752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.93

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.570

Distribution Coefficient, logD

4.570

Water Solubility, LogSw

-4.70

Polar Surface Area

55.030

Acid Dissociation Constant (pKa)

12.73

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

C453-0454 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Anticancer Library (62698 compounds)

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

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C453-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C453-0454?
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What is the minimum amount of C453-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C453-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C453-0454
  • 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 C453-0454 available by request