N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

C22H40IN7O — CID 109402824

About N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109402824) has the molecular formula C22H40IN7O and a molecular weight of 545.51 g/mol. Its IUPAC name is N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109402824
• Molecular Formula: C22H40IN7O
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.23
• IUPAC Name: N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1c(CC)nn(C)c1CC)N1CCN(CC(=O)N2CCCC2)CC1.I
• InChI: InChI=1S/C22H39N7O.HI/c1-5-19-18(20(6-2)26(4)25-19)16-24-22(23-7-3)29-14-12-27(13-15-29)17-21(30)28-10-8-9-11-28;/h5-17H2,1-4H3,(H,23,24);1H
• InChIKey: DZENVSOEBZPRFM-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 69.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 109402824) is N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)N1CCN(CC(=O)N2CCCC2)CC1.I.

What is the InChIKey of N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is DZENVSOEBZPRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O.HI/c1-5-19-18(20(6-2)26(4)25-19)16-24-22(23-7-3)29-14-12-27(13-15-29)17-21(30)28-10-8-9-11-28;/h5-17H2,1-4H3,(H,23,24);1H.

What are the key properties of N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?

N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109402824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).