About propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146485868) has the molecular formula C26H34ClN5O4
and a molecular weight of 516.04 g/mol. Its IUPAC name is propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate |
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| PubChem CID | 146485868 |
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| Molecular Formula | C26H34ClN5O4 |
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| Molecular Weight | 516.04 g/mol |
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| Exact Mass | 515.23 |
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| IUPAC Name | propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1 |
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| InChI | InChI=1S/C26H34ClN5O4/c1-16(2)36-26(34)31-11-7-18(8-12-31)23-20(5-3-17-9-13-35-14-10-17)24(33)32(30-23)25-28-21-6-4-19(27)15-22(21)29-25/h4,6,15-18,30H,3,5,7-14H2,1-2H3,(H,28,29) |
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| InChIKey | PCXHSQAQZRGCMP-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 105.24 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.04 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146485868) is propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.
What is the InChIKey of propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is PCXHSQAQZRGCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4/c1-16(2)36-26(34)31-11-7-18(8-12-31)23-20(5-3-17-9-13-35-14-10-17)24(33)32(30-23)25-28-21-6-4-19(27)15-22(21)29-25/h4,6,15-18,30H,3,5,7-14H2,1-2H3,(H,28,29).
What are the key properties of propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 516.04 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146485868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).