(4-benzylpiperazin-1-yl)-pyrazol-1-yl-methanone
Inhibitor information
- CovInDB Inhibitor
- CI003464
- Name
- (4-benzylpiperazin-1-yl)-pyrazol-1-yl-methanone
- Molecular Formula
- C15H18N4O
- Molecular Weight
- 270.15 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-pyrazol-1-yl-methanone
- InChI
- InChI=1S/C15H18N4O/c20-15(19-8-4-7-16-19)18-11-9-17(10-12-18)13-14-5-2-1-3-6-14/h1-8H,9-13H2
- InChI Key
- VDUCASWEOFMWAI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(N1CCN(Cc2ccccc2)CC1)n1cccn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
270.15 g/mol
Computed by RDKit
- logP
-
1.46
Computed by ALOGPS
- logS
-
-1.73
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
41.37 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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.