tert-butyl4-(pyrazole-1-carbonyl)piperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI003461
- Name
- tert-butyl4-(pyrazole-1-carbonyl)piperazine-1-carboxylate
- Molecular Formula
- C13H20N4O3
- Molecular Weight
- 280.15 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-(pyrazole-1-carbonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-9-7-15(8-10-16)11(18)17-6-4-5-14-17/h4-6H,7-10H2,1-3H3
- InChI Key
- PTANHFGPGVCEMD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)n2cccn2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
280.15 g/mol
Computed by RDKit
- logP
-
1.14
Computed by ALOGPS
- logS
-
-1.49
Computed by ALOGPS
- Heavy Atom Count
-
20
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
0
Computed by RDKit
- Topological Polar Surface Area
-
67.67 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.