About 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide
5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6869553) has the molecular formula C20H17ClN6OS
and a molecular weight of 424.92 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide |
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| PubChem CID | 6869553 |
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| Molecular Formula | C20H17ClN6OS |
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| Molecular Weight | 424.92 g/mol |
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| Exact Mass | 424.09 |
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| IUPAC Name | 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide |
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| SMILES | Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1 |
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| InChI | InChI=1S/C20H17ClN6OS/c1-12-15(13(2)27(26-12)14-6-4-3-5-7-14)11-22-25-20(28)17-10-16(23-24-17)18-8-9-19(21)29-18/h3-11H,1-2H3,(H,23,24)(H,25,28)/b22-11+ |
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| InChIKey | XHTIDIACWSSMPW-SSDVNMTOSA-N |
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| XLogP | 4.36 |
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| TPSA | 87.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 424.92 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6869553) is 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Cl)s2)[nH]n1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is XHTIDIACWSSMPW-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H17ClN6OS/c1-12-15(13(2)27(26-12)14-6-4-3-5-7-14)11-22-25-20(28)17-10-16(23-24-17)18-8-9-19(21)29-18/h3-11H,1-2H3,(H,23,24)(H,25,28)/b22-11+.
What are the key properties of 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 424.92 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6869553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).