About [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid
[4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid (PubChem CID 66698487) has the molecular formula C25H21ClN8O4
and a molecular weight of 532.95 g/mol. Its IUPAC name is [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid.
Molecular Properties
| Compound Name | [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid |
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| PubChem CID | 66698487 |
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| Molecular Formula | C25H21ClN8O4 |
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| Molecular Weight | 532.95 g/mol |
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| Exact Mass | 532.14 |
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| IUPAC Name | [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid |
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| SMILES | C=CCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)O)cc2)c(=O)[nH]n1 |
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| InChI | InChI=1S/C25H21ClN8O4/c1-2-3-20(21-13-19(24(36)31-30-21)15-4-8-18(9-5-15)28-25(37)38)29-23(35)11-6-16-12-17(26)7-10-22(16)34-14-27-32-33-34/h2,4-14,20,28H,1,3H2,(H,29,35)(H,31,36)(H,37,38) |
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| InChIKey | AIHHIHZEJPFBLM-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 167.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 532.95 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?
The IUPAC name of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid (CID 66698487) is [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid is C=CCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)O)cc2)c(=O)[nH]n1.
What is the InChIKey of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?
The InChIKey is AIHHIHZEJPFBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN8O4/c1-2-3-20(21-13-19(24(36)31-30-21)15-4-8-18(9-5-15)28-25(37)38)29-23(35)11-6-16-12-17(26)7-10-22(16)34-14-27-32-33-34/h2,4-14,20,28H,1,3H2,(H,29,35)(H,31,36)(H,37,38).
What are the key properties of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?
[4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid has a molecular weight of 532.95 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]but-3-enyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 66698487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).