About N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide
N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (PubChem CID 175497567) has the molecular formula C36H32Cl2N8O2
and a molecular weight of 679.61 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.
Molecular Properties
| Compound Name | N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide |
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| PubChem CID | 175497567 |
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| Molecular Formula | C36H32Cl2N8O2 |
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| Molecular Weight | 679.61 g/mol |
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| Exact Mass | 678.20 |
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| IUPAC Name | N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2cc(-c3ccncc3)nn2CCCCn2nc(-c3ccncc3)cc2C(=O)Nc2ccc(C)c(Cl)c2)cc1Cl |
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| InChI | InChI=1S/C36H32Cl2N8O2/c1-23-5-7-27(19-29(23)37)41-35(47)33-21-31(25-9-13-39-14-10-25)43-45(33)17-3-4-18-46-34(22-32(44-46)26-11-15-40-16-12-26)36(48)42-28-8-6-24(2)30(38)20-28/h5-16,19-22H,3-4,17-18H2,1-2H3,(H,41,47)(H,42,48) |
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| InChIKey | YXSXSXHJOLXTNT-UHFFFAOYSA-N |
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| XLogP | 8.11 |
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| TPSA | 119.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 679.61 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide (CID 175497567) is N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(-c3ccncc3)nn2CCCCn2nc(-c3ccncc3)cc2C(=O)Nc2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
The InChIKey is YXSXSXHJOLXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N8O2/c1-23-5-7-27(19-29(23)37)41-35(47)33-21-31(25-9-13-39-14-10-25)43-45(33)17-3-4-18-46-34(22-32(44-46)26-11-15-40-16-12-26)36(48)42-28-8-6-24(2)30(38)20-28/h5-16,19-22H,3-4,17-18H2,1-2H3,(H,41,47)(H,42,48).
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide?
N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide has a molecular weight of 679.61 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-[4-[5-[(3-chloro-4-methylphenyl)carbamoyl]-3-pyridin-4-ylpyrazol-1-yl]butyl]-3-pyridin-4-ylpyrazole-5-carboxamide is sourced from PubChem (CID 175497567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).