About (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol
(1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol (PubChem CID 171084855) has the molecular formula C19H31ClN8O5
and a molecular weight of 486.96 g/mol. Its IUPAC name is (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol.
Molecular Properties
| Compound Name | (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol |
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| PubChem CID | 171084855 |
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| Molecular Formula | C19H31ClN8O5 |
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| Molecular Weight | 486.96 g/mol |
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| Exact Mass | 486.21 |
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| IUPAC Name | (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol |
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| SMILES | C=C(N)N/N=C(\C)Cl.CC.COc1nc(C)ncc1-n1nc(OCCCO)c([N+](=O)[O-])c1C |
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| InChI | InChI=1S/C13H17N5O5.C4H8ClN3.C2H6/c1-8-11(18(20)21)13(23-6-4-5-19)16-17(8)10-7-14-9(2)15-12(10)22-3;1-3(5)7-8-4(2)6;1-2/h7,19H,4-6H2,1-3H3;8H,2,6H2,1H3;1-2H3/b;7-3+; |
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| InChIKey | ZHZNXIZOZXILAF-ITMLBAHJSA-N |
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| XLogP | 2.56 |
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| TPSA | 175.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.96 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The IUPAC name of (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol (CID 171084855) is (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol.
What is the SMILES notation for (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The canonical SMILES for (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol is C=C(N)N/N=C(\C)Cl.CC.COc1nc(C)ncc1-n1nc(OCCCO)c([N+](=O)[O-])c1C.
What is the InChIKey of (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
The InChIKey is ZHZNXIZOZXILAF-ITMLBAHJSA-N. The full InChI is InChI=1S/C13H17N5O5.C4H8ClN3.C2H6/c1-8-11(18(20)21)13(23-6-4-5-19)16-17(8)10-7-14-9(2)15-12(10)22-3;1-3(5)7-8-4(2)6;1-2/h7,19H,4-6H2,1-3H3;8H,2,6H2,1H3;1-2H3/b;7-3+;.
What are the key properties of (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol?
(1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol has a molecular weight of 486.96 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(1-aminoethenyl)ethanehydrazonoyl chloride;ethane;3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropan-1-ol is sourced from PubChem (CID 171084855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).