About 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide (PubChem CID 21018323) has the molecular formula C27H29ClN6O3
and a molecular weight of 521.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide |
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| PubChem CID | 21018323 |
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| Molecular Formula | C27H29ClN6O3 |
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| Molecular Weight | 521.02 g/mol |
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| Exact Mass | 520.20 |
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| IUPAC Name | 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide |
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| SMILES | Cc1c(C(=O)Nc2ccc(N3CCC([N+]4([O-])CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C27H29ClN6O3/c1-19-25(18-30-33(19)23-5-2-21(28)3-6-23)27(35)31-22-4-7-26(20(16-22)17-29)32-10-8-24(9-11-32)34(36)12-14-37-15-13-34/h2-7,16,18,24H,8-15H2,1H3,(H,31,35) |
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| InChIKey | RUEYAJMSAUZVHO-UHFFFAOYSA-N |
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| XLogP | 4.27 |
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| TPSA | 106.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.02 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide (CID 21018323) is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCC([N+]4([O-])CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is RUEYAJMSAUZVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-19-25(18-30-33(19)23-5-2-21(28)3-6-23)27(35)31-22-4-7-26(20(16-22)17-29)32-10-8-24(9-11-32)34(36)12-14-37-15-13-34/h2-7,16,18,24H,8-15H2,1H3,(H,31,35).
What are the key properties of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-oxidomorpholin-4-ium-4-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 21018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).