About 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide
1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15978862) has the molecular formula C17H13Cl2F5N6OS
and a molecular weight of 515.30 g/mol. Its IUPAC name is 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide |
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| PubChem CID | 15978862 |
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| Molecular Formula | C17H13Cl2F5N6OS |
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| Molecular Weight | 515.30 g/mol |
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| Exact Mass | 514.02 |
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| IUPAC Name | 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide |
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| SMILES | N#CCCNc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl |
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| InChI | InChI=1S/C17H13Cl2F5N6OS/c18-10-6-9(32(20,21,22,23)24)7-11(19)14(10)30-15(28-5-1-4-25)13(12(8-26)29-30)17(2-3-17)16(27)31/h6-7,28H,1-3,5H2,(H2,27,31) |
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| InChIKey | QCXGUGAPNLTYPD-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 120.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.30 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15978862) is 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide is N#CCCNc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is QCXGUGAPNLTYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F5N6OS/c18-10-6-9(32(20,21,22,23)24)7-11(19)14(10)30-15(28-5-1-4-25)13(12(8-26)29-30)17(2-3-17)16(27)31/h6-7,28H,1-3,5H2,(H2,27,31).
What are the key properties of 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?
1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 515.30 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-(2-cyanoethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15978862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).