(4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone
Inhibitor information
- CovInDB Inhibitor
- CI003465
- Name
- (4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone
- Molecular Formula
- C16H20N4O
- Molecular Weight
- 284.16 g/mol
- Structure
-
- IUPAC Name
- (4-benzylpiperazin-1-yl)-(4-methylpyrazol-1-yl)methanone
- InChI
- InChI=1S/C16H20N4O/c1-14-11-17-20(12-14)16(21)19-9-7-18(8-10-19)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3
- InChI Key
- DMCUEJQOGMGYGQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnn(C(=O)N2CCN(Cc3ccccc3)CC2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
284.16 g/mol
Computed by RDKit
- logP
-
1.57
Computed by ALOGPS
- logS
-
-2.03
Computed by ALOGPS
- Heavy Atom Count
-
21
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.