About 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde
2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde (PubChem CID 171348650) has the molecular formula C29H29N3O5
and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde.
Molecular Properties
| Compound Name | 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde |
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| PubChem CID | 171348650 |
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| Molecular Formula | C29H29N3O5 |
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| Molecular Weight | 499.57 g/mol |
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| Exact Mass | 499.21 |
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| IUPAC Name | 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde |
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| SMILES | COc1ccc(/C=C/c2cnn(C(C)C)c2-c2ncccc2COc2cccc(O)c2C=O)c(OC)c1 |
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| InChI | InChI=1S/C29H29N3O5/c1-19(2)32-29(21(16-31-32)11-10-20-12-13-23(35-3)15-27(20)36-4)28-22(7-6-14-30-28)18-37-26-9-5-8-25(34)24(26)17-33/h5-17,19,34H,18H2,1-4H3/b11-10+ |
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| InChIKey | MJBYMUAPYGCBPF-ZHACJKMWSA-N |
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| XLogP | 5.81 |
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| TPSA | 95.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.57 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde?
The IUPAC name of 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde (CID 171348650) is 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde.
What is the SMILES notation for 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde?
The canonical SMILES for 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde is COc1ccc(/C=C/c2cnn(C(C)C)c2-c2ncccc2COc2cccc(O)c2C=O)c(OC)c1.
What is the InChIKey of 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde?
The InChIKey is MJBYMUAPYGCBPF-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-19(2)32-29(21(16-31-32)11-10-20-12-13-23(35-3)15-27(20)36-4)28-22(7-6-14-30-28)18-37-26-9-5-8-25(34)24(26)17-33/h5-17,19,34H,18H2,1-4H3/b11-10+.
What are the key properties of 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde?
2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde has a molecular weight of 499.57 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde is sourced from PubChem (CID 171348650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).