1-[4-(2-naphthylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile

Inhibitor information

CovInDB Inhibitor
CI003469
Name
1-[4-(2-naphthylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile
Molecular Formula
C20H19N5O
Molecular Weight
345.16 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[4-(2-naphthylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile
InChI
InChI=1S/C20H19N5O/c21-12-17-13-22-25(15-17)20(26)24-9-7-23(8-10-24)14-16-5-6-18-3-1-2-4-19(18)11-16/h1-6,11,13,15H,7-10,14H2
InChI Key
WUONWIDYVGZPKC-UHFFFAOYSA-N
Canonical SMILES
N#Cc1cnn(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

345.16 g/mol

Computed by RDKit

logP

2.49

Computed by ALOGPS

logS

-3.36

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

2

Computed by RDKit

Topological Polar Surface Area

65.16 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

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


Similar compounds in Virtual Screening library

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Similar Natural compounds

No similar natural compounds found for this inhibitor.