About 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea
1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea (PubChem CID 57343224) has the molecular formula C32H32Cl3N5O2
and a molecular weight of 625.00 g/mol. Its IUPAC name is 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea.
Molecular Properties
| Compound Name | 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea |
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| PubChem CID | 57343224 |
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| Molecular Formula | C32H32Cl3N5O2 |
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| Molecular Weight | 625.00 g/mol |
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| Exact Mass | 623.16 |
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| IUPAC Name | 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea |
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| SMILES | CCCNC(=O)NC1(c2ccccc2)CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1 |
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| InChI | InChI=1S/C32H32Cl3N5O2/c1-3-17-36-31(42)37-32(23-7-5-4-6-8-23)15-18-39(19-16-32)30(41)28-21(2)29(22-9-11-24(33)12-10-22)40(38-28)27-14-13-25(34)20-26(27)35/h4-14,20H,3,15-19H2,1-2H3,(H2,36,37,42) |
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| InChIKey | RLHQKQWKXVSGCI-UHFFFAOYSA-N |
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| XLogP | 7.65 |
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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 | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 625.00 |
| LogP ≤ 5 | 7.65 |
| 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-propylurea?
The IUPAC name of 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea (CID 57343224) is 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea.
What is the SMILES notation for 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea?
The canonical SMILES for 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea is CCCNC(=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-propylurea?
The InChIKey is RLHQKQWKXVSGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl3N5O2/c1-3-17-36-31(42)37-32(23-7-5-4-6-8-23)15-18-39(19-16-32)30(41)28-21(2)29(22-9-11-24(33)12-10-22)40(38-28)27-14-13-25(34)20-26(27)35/h4-14,20H,3,15-19H2,1-2H3,(H2,36,37,42).
What are the key properties of 1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea?
1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-propylurea has a molecular weight of 625.00 g/mol, XLogP of 7.65, 7 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-propylurea is sourced from PubChem (CID 57343224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).