About 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 11596670) has the molecular formula C17H21ClN6O2S
and a molecular weight of 408.92 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
Molecular Properties
| Compound Name | 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide |
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| PubChem CID | 11596670 |
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| Molecular Formula | C17H21ClN6O2S |
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| Molecular Weight | 408.92 g/mol |
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| Exact Mass | 408.11 |
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| IUPAC Name | 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide |
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| SMILES | CCOCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)s2)=N1 |
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| InChI | InChI=1S/C17H21ClN6O2S/c1-2-26-9-7-20-17(21-11-19)24-10-12(23-8-3-4-15(23)25)16(22-24)13-5-6-14(18)27-13/h5-6,12H,2-4,7-10H2,1H3,(H,20,21) |
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| InChIKey | IPXHSBGYNNNKHU-UHFFFAOYSA-N |
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| XLogP | 1.88 |
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| TPSA | 93.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 408.92 |
| LogP ≤ 5 | 1.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide (CID 11596670) is 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is CCOCC/N=C(\NC#N)N1CC(N2CCCC2=O)C(c2ccc(Cl)s2)=N1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is IPXHSBGYNNNKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2S/c1-2-26-9-7-20-17(21-11-19)24-10-12(23-8-3-4-15(23)25)16(22-24)13-5-6-14(18)27-13/h5-6,12H,2-4,7-10H2,1H3,(H,20,21).
What are the key properties of 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide?
5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 408.92 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-N-cyano-N'-(2-ethoxyethyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 11596670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).