5-(4-phenoxyphenyl)-2-(1-prop-2-enoyl-3-piperidyl)pyrazole-3-carboxylic acid

Inhibitor information

CovInDB Inhibitor
CI005262
Name
5-(4-phenoxyphenyl)-2-(1-prop-2-enoyl-3-piperidyl)pyrazole-3-carboxylic acid
Molecular Formula
C24H23N3O4
Molecular Weight
417.1688562 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
5-(4-phenoxyphenyl)-2-(1-prop-2-enoyl-3-piperidyl)pyrazole-3-carboxylic acid
InChI
InChI=1S/C24H23N3O4/c1-2-23(28)26-14-6-7-18(16-26)27-22(24(29)30)15-21(25-27)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19/h2-5,8-13,15,18H,1,6-7,14,16H2,(H,29,30)
InChI Key
FWVSXRCCXRMYBR-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)O)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

417.1688562 g/mol

Computed by RDKit

logP

4.216

Computed by ALOGPS

logS

-4.201

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

84.66 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.