N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H28IN7O — CID 109432590

About N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109432590) has the molecular formula C21H28IN7O and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109432590
• Molecular Formula: C21H28IN7O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(N2CC=CC2)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H27N7O.HI/c1-22-21(23-13-17-6-5-7-18(12-17)26-8-3-4-9-26)27-10-11-28(20(29)16-27)19-14-24-25(2)15-19;/h3-7,12,14-15H,8-11,13,16H2,1-2H3,(H,22,23);1H
• InChIKey: UPXWMINNTNWERM-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 69.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	1.84
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109432590) is N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(N2CC=CC2)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is UPXWMINNTNWERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.HI/c1-22-21(23-13-17-6-5-7-18(12-17)26-8-3-4-9-26)27-10-11-28(20(29)16-27)19-14-24-25(2)15-19;/h3-7,12,14-15H,8-11,13,16H2,1-2H3,(H,22,23);1H.

What are the key properties of N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109432590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).