About 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 140923830) has the molecular formula C20H17N7O
and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile |
|---|
| PubChem CID | 140923830 |
|---|
| Molecular Formula | C20H17N7O |
|---|
| Molecular Weight | 371.40 g/mol |
|---|
| Exact Mass | 371.15 |
|---|
| IUPAC Name | 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile |
|---|
| SMILES | [C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C(=O)C3CC3)C2)c1 |
|---|
| InChI | InChI=1S/C20H17N7O/c1-22-16-9-24-18-15(4-7-23-18)17(16)14-8-25-27(10-14)20(5-6-21)11-26(12-20)19(28)13-2-3-13/h4,7-10,13H,2-3,5,11-12H2,(H,23,24) |
|---|
| InChIKey | GNCDAFVPUFMSBH-UHFFFAOYSA-N |
|---|
| XLogP | 2.84 |
|---|
| TPSA | 94.96 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 371.40 |
| LogP ≤ 5 | 2.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 140923830) is 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is [C-]#[N+]c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(C(=O)C3CC3)C2)c1.
What is the InChIKey of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GNCDAFVPUFMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-22-16-9-24-18-15(4-7-23-18)17(16)14-8-25-27(10-14)20(5-6-21)11-26(12-20)19(28)13-2-3-13/h4,7-10,13H,2-3,5,11-12H2,(H,23,24).
What are the key properties of 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 371.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropanecarbonyl)-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 140923830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).