N-(1-benzylpyrazol-4-yl)prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005190
- Name
- N-(1-benzylpyrazol-4-yl)prop-2-enamide
- Molecular Formula
- C13H13N3O
- Molecular Weight
- 227.105862 g/mol
- Structure
-
- IUPAC Name
- N-(1-benzylpyrazol-4-yl)prop-2-enamide
- InChI
- InChI=1S/C13H13N3O/c1-2-13(17)15-12-8-14-16(10-12)9-11-6-4-3-5-7-11/h2-8,10H,1,9H2,(H,15,17)
- InChI Key
- RUNDBSXOLQJZSB-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cnn(Cc2ccccc2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
227.105862 g/mol
Computed by RDKit
- logP
-
1.94
Computed by ALOGPS
- logS
-
-2.956
Computed by ALOGPS
- Heavy Atom Count
-
17
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
46.92 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.