About 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea
1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea (PubChem CID 57343049) has the molecular formula C35H29Cl3FN5O2
and a molecular weight of 677.01 g/mol. Its IUPAC name is 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea.
Molecular Properties
| Compound Name | 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea |
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| PubChem CID | 57343049 |
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| Molecular Formula | C35H29Cl3FN5O2 |
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| Molecular Weight | 677.01 g/mol |
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| Exact Mass | 675.14 |
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| IUPAC Name | 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea |
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| SMILES | Cc1c(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C35H29Cl3FN5O2/c1-22-31(42-44(30-16-11-26(37)21-29(30)38)32(22)23-7-9-25(36)10-8-23)33(45)43-19-17-35(18-20-43,24-5-3-2-4-6-24)41-34(46)40-28-14-12-27(39)13-15-28/h2-16,21H,17-20H2,1H3,(H2,40,41,46) |
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| InChIKey | LZCUWHSBVJZZNX-UHFFFAOYSA-N |
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| XLogP | 8.90 |
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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 | 6 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 677.01 |
| LogP ≤ 5 | 8.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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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-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea (CID 57343049) is 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea is Cc1c(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)(c3ccccc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea?
The InChIKey is LZCUWHSBVJZZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl3FN5O2/c1-22-31(42-44(30-16-11-26(37)21-29(30)38)32(22)23-7-9-25(36)10-8-23)33(45)43-19-17-35(18-20-43,24-5-3-2-4-6-24)41-34(46)40-28-14-12-27(39)13-15-28/h2-16,21H,17-20H2,1H3,(H2,40,41,46).
What are the key properties of 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea?
1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-(4-fluorophenyl)urea has a molecular weight of 677.01 g/mol, XLogP of 8.90, 6 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-(4-fluorophenyl)urea is sourced from PubChem (CID 57343049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).