About N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436108) has the molecular formula C21H28FIN6O
and a molecular weight of 526.40 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
Molecular Properties
| Compound Name | N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide |
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| PubChem CID | 109436108 |
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| Molecular Formula | C21H28FIN6O |
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| Molecular Weight | 526.40 g/mol |
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| Exact Mass | 526.14 |
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| IUPAC Name | N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide |
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| SMILES | CCN/C(=N\CC1(c2ccccc2F)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I |
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| InChI | InChI=1S/C21H27FN6O.HI/c1-3-23-20(24-15-21(8-9-21)17-6-4-5-7-18(17)22)27-10-11-28(19(29)14-27)16-12-25-26(2)13-16;/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,23,24);1H |
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| InChIKey | LQENTCRIHGVEMH-UHFFFAOYSA-N |
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| XLogP | 2.52 |
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| TPSA | 65.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.40 |
| LogP ≤ 5 | 2.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436108) is N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccccc2F)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LQENTCRIHGVEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O.HI/c1-3-23-20(24-15-21(8-9-21)17-6-4-5-7-18(17)22)27-10-11-28(19(29)14-27)16-12-25-26(2)13-16;/h4-7,12-13H,3,8-11,14-15H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).