About 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate (PubChem CID 22228128) has the molecular formula C29H35ClN6O3
and a molecular weight of 551.09 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate.
Molecular Properties
| Compound Name | 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate |
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| PubChem CID | 22228128 |
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| Molecular Formula | C29H35ClN6O3 |
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| Molecular Weight | 551.09 g/mol |
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| Exact Mass | 550.25 |
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| IUPAC Name | 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate |
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| SMILES | COC1CCN(C2CCN(c3ccc(NC(=O)c4cnn(-c5ccc(Cl)cc5)c4C)cc3C#N)CC2)CC1.O |
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| InChI | InChI=1S/C29H33ClN6O2.H2O/c1-20-27(19-32-36(20)25-6-3-22(30)4-7-25)29(37)33-23-5-8-28(21(17-23)18-31)35-13-9-24(10-14-35)34-15-11-26(38-2)12-16-34;/h3-8,17,19,24,26H,9-16H2,1-2H3,(H,33,37);1H2 |
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| InChIKey | XCHSQZPYESYJKZ-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 117.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.09 |
| LogP ≤ 5 | 4.21 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate (CID 22228128) is 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate is COC1CCN(C2CCN(c3ccc(NC(=O)c4cnn(-c5ccc(Cl)cc5)c4C)cc3C#N)CC2)CC1.O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate?
The InChIKey is XCHSQZPYESYJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O2.H2O/c1-20-27(19-32-36(20)25-6-3-22(30)4-7-25)29(37)33-23-5-8-28(21(17-23)18-31)35-13-9-24(10-14-35)34-15-11-26(38-2)12-16-34;/h3-8,17,19,24,26H,9-16H2,1-2H3,(H,33,37);1H2.
What are the key properties of 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate?
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate has a molecular weight of 551.09 g/mol, XLogP of 4.21, 6 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-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate is sourced from PubChem (CID 22228128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).