About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 19296375) has the molecular formula C16H12F3N5O2S
and a molecular weight of 395.37 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
Molecular Properties
| Compound Name | [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate |
|---|
| PubChem CID | 19296375 |
|---|
| Molecular Formula | C16H12F3N5O2S |
|---|
| Molecular Weight | 395.37 g/mol |
|---|
| Exact Mass | 395.07 |
|---|
| IUPAC Name | [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate |
|---|
| SMILES | N/C(=N\OC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)c1cccs1 |
|---|
| InChI | InChI=1S/C16H12F3N5O2S/c17-16(18,19)12-6-9(8-3-4-8)21-13-7-10(22-24(12)13)15(25)26-23-14(20)11-2-1-5-27-11/h1-2,5-8H,3-4H2,(H2,20,23) |
|---|
| InChIKey | SZWVOQZQPSROEG-UHFFFAOYSA-N |
|---|
| XLogP | 3.16 |
|---|
| TPSA | 94.87 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 395.37 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate 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 [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 19296375) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is N/C(=N\OC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)c1cccs1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is SZWVOQZQPSROEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2S/c17-16(18,19)12-6-9(8-3-4-8)21-13-7-10(22-24(12)13)15(25)26-23-14(20)11-2-1-5-27-11/h1-2,5-8H,3-4H2,(H2,20,23).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 19296375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).