tert-butyl4-(4-methylpyrazole-1-carbonyl)piperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI003462
- Name
- tert-butyl4-(4-methylpyrazole-1-carbonyl)piperazine-1-carboxylate
- Molecular Formula
- C14H22N4O3
- Molecular Weight
- 294.17 g/mol
- Structure
-
- IUPAC Name
- tert-butyl4-(4-methylpyrazole-1-carbonyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H22N4O3/c1-11-9-15-18(10-11)12(19)16-5-7-17(8-6-16)13(20)21-14(2,3)4/h9-10H,5-8H2,1-4H3
- InChI Key
- HJQWRDQCFRVZTL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnn(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
294.17 g/mol
Computed by RDKit
- logP
-
0.69
Computed by ALOGPS
- logS
-
-1.75
Computed by ALOGPS
- Heavy Atom Count
-
21
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.