tert-butyl4-(4-cyanopyrazole-1-carbonyl)piperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI003463
- Name
- tert-butyl4-(4-cyanopyrazole-1-carbonyl)piperazine-1-carboxylate
- Molecular Formula
- C14H19N5O3
- Molecular Weight
- 305.15 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-(4-cyanopyrazole-1-carbonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H19N5O3/c1-14(2,3)22-13(21)18-6-4-17(5-7-18)12(20)19-10-11(8-15)9-16-19/h9-10H,4-7H2,1-3H3
- InChI Key
- DWSGGILHURQSQX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(C#N)cn2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
305.15 g/mol
Computed by RDKit
- logP
-
0.54
Computed by ALOGPS
- logS
-
-2.3
Computed by ALOGPS
- Heavy Atom Count
-
22
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
0
Computed by RDKit
- Topological Polar Surface Area
-
91.46 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.