About tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate
tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate (PubChem CID 122644464) has the molecular formula C24H29N6O7P
and a molecular weight of 544.51 g/mol. Its IUPAC name is tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate.
Molecular Properties
| Compound Name | tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate |
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| PubChem CID | 122644464 |
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| Molecular Formula | C24H29N6O7P |
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| Molecular Weight | 544.51 g/mol |
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| Exact Mass | 544.18 |
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| IUPAC Name | tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate |
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| SMILES | COCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(O)OC(C)(C)C)c3)o2)c(-c2ccccn2)n1 |
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| InChI | InChI=1S/C24H29N6O7P/c1-24(2,3)37-38(32,33)35-16-30-14-17(13-26-30)20-8-9-21(36-20)23(31)27-19-15-29(11-12-34-4)28-22(19)18-7-5-6-10-25-18/h5-10,13-15H,11-12,16H2,1-4H3,(H,27,31)(H,32,33) |
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| InChIKey | LUEILWKCNRMZKG-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 155.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.51 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate?
The IUPAC name of tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate (CID 122644464) is tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate?
The canonical SMILES for tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate is COCCn1cc(NC(=O)c2ccc(-c3cnn(COP(=O)(O)OC(C)(C)C)c3)o2)c(-c2ccccn2)n1.
What is the InChIKey of tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate?
The InChIKey is LUEILWKCNRMZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N6O7P/c1-24(2,3)37-38(32,33)35-16-30-14-17(13-26-30)20-8-9-21(36-20)23(31)27-19-15-29(11-12-34-4)28-22(19)18-7-5-6-10-25-18/h5-10,13-15H,11-12,16H2,1-4H3,(H,27,31)(H,32,33).
What are the key properties of tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate?
tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate has a molecular weight of 544.51 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[5-[[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazol-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 122644464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).