3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C22H34IN5O — CID 111725044

About 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111725044) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111725044
• Molecular Formula: C22H34IN5O
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1c(C)nn(CCOC)c1C)N1CCC(Cc2ccccc2)C1.I
• InChI: InChI=1S/C22H33N5O.HI/c1-17-21(18(2)27(25-17)12-13-28-4)15-24-22(23-3)26-11-10-20(16-26)14-19-8-6-5-7-9-19;/h5-9,20H,10-16H2,1-4H3,(H,23,24);1H
• InChIKey: CNUWIZQSMIBNGC-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 54.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	3.40
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'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111725044) is 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1c(C)nn(CCOC)c1C)N1CCC(Cc2ccccc2)C1.I.

What is the InChIKey of 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is CNUWIZQSMIBNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-17-21(18(2)27(25-17)12-13-28-4)15-24-22(23-3)26-11-10-20(16-26)14-19-8-6-5-7-9-19;/h5-9,20H,10-16H2,1-4H3,(H,23,24);1H.

What are the key properties of 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?

3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111725044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).