About 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one
5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 20717669) has the molecular formula C28H32IN5O
and a molecular weight of 581.50 g/mol. Its IUPAC name is 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one.
Molecular Properties
| Compound Name | 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one |
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| PubChem CID | 20717669 |
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| Molecular Formula | C28H32IN5O |
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| Molecular Weight | 581.50 g/mol |
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| Exact Mass | 581.17 |
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| IUPAC Name | 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one |
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| SMILES | CCCCc1nc2n(c(=O)c1C)N=C(c1ccccc1I)/C2=N/c1ccc(N(CC)CC)cc1C |
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| InChI | InChI=1S/C28H32IN5O/c1-6-9-14-24-19(5)28(35)34-27(31-24)26(25(32-34)21-12-10-11-13-22(21)29)30-23-16-15-20(17-18(23)4)33(7-2)8-3/h10-13,15-17H,6-9,14H2,1-5H3/b30-26- |
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| InChIKey | XXMQOCLBOWTLFH-BXVZCJGGSA-N |
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| XLogP | 6.04 |
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| TPSA | 62.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.50 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one (CID 20717669) is 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one is CCCCc1nc2n(c(=O)c1C)N=C(c1ccccc1I)/C2=N/c1ccc(N(CC)CC)cc1C.
What is the InChIKey of 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XXMQOCLBOWTLFH-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H32IN5O/c1-6-9-14-24-19(5)28(35)34-27(31-24)26(25(32-34)21-12-10-11-13-22(21)29)30-23-16-15-20(17-18(23)4)33(7-2)8-3/h10-13,15-17H,6-9,14H2,1-5H3/b30-26-.
What are the key properties of 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one?
5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 581.50 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[4-(diethylamino)-2-methylphenyl]imino-2-(2-iodophenyl)-6-methylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 20717669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).