About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid (PubChem CID 67265288) has the molecular formula C28H24Cl2N4O4
and a molecular weight of 551.43 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid |
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| PubChem CID | 67265288 |
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| Molecular Formula | C28H24Cl2N4O4 |
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| Molecular Weight | 551.43 g/mol |
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| Exact Mass | 550.12 |
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| IUPAC Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid |
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| SMILES | O=C(O)Cc1c(C(=O)N2CCC(O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C28H24Cl2N4O4/c29-19-10-8-18(9-11-19)26-20(17-24(35)36)25(32-34(26)22-6-2-1-5-21(22)30)27(37)33-15-12-28(38,13-16-33)23-7-3-4-14-31-23/h1-11,14,38H,12-13,15-17H2,(H,35,36) |
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| InChIKey | ALMQENFIMMHNLK-UHFFFAOYSA-N |
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| XLogP | 4.99 |
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| TPSA | 108.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.43 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid (CID 67265288) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid is O=C(O)Cc1c(C(=O)N2CCC(O)(c3ccccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid?
The InChIKey is ALMQENFIMMHNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N4O4/c29-19-10-8-18(9-11-19)26-20(17-24(35)36)25(32-34(26)22-6-2-1-5-21(22)30)27(37)33-15-12-28(38,13-16-33)23-7-3-4-14-31-23/h1-11,14,38H,12-13,15-17H2,(H,35,36).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid has a molecular weight of 551.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67265288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).