N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H26ClIN8O — CID 109434084

About N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434084) has the molecular formula C21H26ClIN8O and a molecular weight of 568.85 g/mol. Its IUPAC name is N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434084
• Molecular Formula: C21H26ClIN8O
• Molecular Weight: 568.85 g/mol
• Exact Mass: 568.10
• IUPAC Name: N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H25ClN8O.HI/c1-3-23-21(28-8-9-29(20(31)15-28)19-12-25-27(2)14-19)24-10-16-11-26-30(13-16)18-6-4-17(22)5-7-18;/h4-7,11-14H,3,8-10,15H2,1-2H3,(H,23,24);1H
• InChIKey: ZSJCKQKMEXZRTI-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.85
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434084) is N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZSJCKQKMEXZRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8O.HI/c1-3-23-21(28-8-9-29(20(31)15-28)19-12-25-27(2)14-19)24-10-16-11-26-30(13-16)18-6-4-17(22)5-7-18;/h4-7,11-14H,3,8-10,15H2,1-2H3,(H,23,24);1H.

What are the key properties of N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 568.85 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).