About 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea
1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea (PubChem CID 57343221) has the molecular formula C35H38Cl3N5O2
and a molecular weight of 667.08 g/mol. Its IUPAC name is 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea.
Molecular Properties
| Compound Name | 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea |
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| PubChem CID | 57343221 |
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| Molecular Formula | C35H38Cl3N5O2 |
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| Molecular Weight | 667.08 g/mol |
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| Exact Mass | 665.21 |
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| IUPAC Name | 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea |
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| SMILES | CCCCCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1 |
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| InChI | InChI=1S/C35H38Cl3N5O2/c1-3-4-5-9-20-39-34(45)40-35(26-10-7-6-8-11-26)18-21-42(22-19-35)33(44)31-24(2)32(25-12-14-27(36)15-13-25)43(41-31)30-17-16-28(37)23-29(30)38/h6-8,10-17,23H,3-5,9,18-22H2,1-2H3,(H2,39,40,45) |
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| InChIKey | CICAAZMGCVKLJQ-UHFFFAOYSA-N |
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| XLogP | 8.82 |
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| TPSA | 79.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 667.08 |
| LogP ≤ 5 | 8.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea?
The IUPAC name of 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea (CID 57343221) is 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea.
What is the SMILES notation for 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea?
The canonical SMILES for 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea is CCCCCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1.
What is the InChIKey of 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea?
The InChIKey is CICAAZMGCVKLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl3N5O2/c1-3-4-5-9-20-39-34(45)40-35(26-10-7-6-8-11-26)18-21-42(22-19-35)33(44)31-24(2)32(25-12-14-27(36)15-13-25)43(41-31)30-17-16-28(37)23-29(30)38/h6-8,10-17,23H,3-5,9,18-22H2,1-2H3,(H2,39,40,45).
What are the key properties of 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea?
1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea has a molecular weight of 667.08 g/mol, XLogP of 8.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-hexylurea is sourced from PubChem (CID 57343221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).