N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

C22H30IN7 — CID 111743500

About N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111743500) has the molecular formula C22H30IN7 and a molecular weight of 519.44 g/mol. Its IUPAC name is N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111743500
• Molecular Formula: C22H30IN7
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.16
• IUPAC Name: N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C22H29N7.HI/c1-3-23-22(28-10-9-20(17-28)21-13-25-27(2)16-21)24-11-19-12-26-29(15-19)14-18-7-5-4-6-8-18;/h4-8,12-13,15-16,20H,3,9-11,14,17H2,1-2H3,(H,23,24);1H
• InChIKey: ZRKYUGJKKABKDG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	3.24
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'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111743500) is N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)N1CCC(c2cnn(C)c2)C1.I.

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

The InChIKey is ZRKYUGJKKABKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7.HI/c1-3-23-22(28-10-9-20(17-28)21-13-25-27(2)16-21)24-11-19-12-26-29(15-19)14-18-7-5-4-6-8-18;/h4-8,12-13,15-16,20H,3,9-11,14,17H2,1-2H3,(H,23,24);1H.

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

N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 519.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111743500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).