1-piperidyl(pyrazol-1-yl)methanone

Inhibitor information

CovInDB Inhibitor
CI003458
Name
1-piperidyl(pyrazol-1-yl)methanone
Molecular Formula
C9H13N3O
Molecular Weight
179.11 g/mol
Structure
2D structure
IUPAC Name
1-piperidyl(pyrazol-1-yl)methanone
InChI
InChI=1S/C9H13N3O/c13-9(12-8-4-5-10-12)11-6-2-1-3-7-11/h4-5,8H,1-3,6-7H2
InChI Key
RVUWRYIKKXZWFA-UHFFFAOYSA-N
Canonical SMILES
O=C(N1CCCCC1)n1cccn1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

179.11 g/mol

Computed by RDKit

logP

1.11

Computed by ALOGPS

logS

-1.35

Computed by ALOGPS

Heavy Atom Count

13

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

0

Computed by RDKit

Topological Polar Surface Area

38.13 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

  Download

ZC469331

Similarity Score: 0.62

ZC470249

Similarity Score: 0.58



Similar Natural compounds

No similar natural compounds found for this inhibitor.