About 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 59232515) has the molecular formula C27H25Cl2N5O
and a molecular weight of 506.44 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide |
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| PubChem CID | 59232515 |
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| Molecular Formula | C27H25Cl2N5O |
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| Molecular Weight | 506.44 g/mol |
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| Exact Mass | 505.14 |
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| IUPAC Name | 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide |
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| SMILES | [C-]#[N+]CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1 |
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| InChI | InChI=1S/C27H25Cl2N5O/c1-19-25(27(35)32-33-16-6-3-7-17-33)31-34(24-14-13-22(28)18-23(24)29)26(19)21-11-9-20(10-12-21)8-4-5-15-30-2/h9-14,18H,3,5-7,15-17H2,1H3,(H,32,35) |
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| InChIKey | QXQVVEWPMJVTED-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 54.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.44 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide (CID 59232515) is 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide is [C-]#[N+]CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is QXQVVEWPMJVTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5O/c1-19-25(27(35)32-33-16-6-3-7-17-33)31-34(24-14-13-22(28)18-23(24)29)26(19)21-11-9-20(10-12-21)8-4-5-15-30-2/h9-14,18H,3,5-7,15-17H2,1H3,(H,32,35).
What are the key properties of 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 506.44 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-[4-(4-isocyanobut-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 59232515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).