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

C23H31IN8O — CID 109435614

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

N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435614) has the molecular formula C23H31IN8O and a molecular weight of 562.46 g/mol. Its IUPAC name is N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435614
• Molecular Formula: C23H31IN8O
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.17
• IUPAC Name: N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1-n1nc(C)cc1C)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C23H30N8O.HI/c1-5-24-23(29-10-11-30(22(32)16-29)20-14-26-28(4)15-20)25-13-19-8-6-7-9-21(19)31-18(3)12-17(2)27-31;/h6-9,12,14-15H,5,10-11,13,16H2,1-4H3,(H,24,25);1H
• InChIKey: YWXLNKYOVLRNKG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	2.65
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'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435614) is N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1-n1nc(C)cc1C)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is YWXLNKYOVLRNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O.HI/c1-5-24-23(29-10-11-30(22(32)16-29)20-14-26-28(4)15-20)25-13-19-8-6-7-9-21(19)31-18(3)12-17(2)27-31;/h6-9,12,14-15H,5,10-11,13,16H2,1-4H3,(H,24,25);1H.

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

N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 562.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).