N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C20H35IN6O2 — CID 109402190

About N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109402190) has the molecular formula C20H35IN6O2 and a molecular weight of 518.44 g/mol. Its IUPAC name is N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109402190
• Molecular Formula: C20H35IN6O2
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCc1nn(C)c(CC)c1CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C20H34N6O2.HI/c1-5-16-15(17(6-2)24(4)23-16)14-22-20(21-3)26-11-9-25(10-12-26)19(27)18-8-7-13-28-18;/h18H,5-14H2,1-4H3,(H,21,22);1H
• InChIKey: JPICLYFAYQBULB-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	1.56
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 109402190) is N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)N1CCN(C(=O)C2CCCO2)CC1.I.

What is the InChIKey of N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is JPICLYFAYQBULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2.HI/c1-5-16-15(17(6-2)24(4)23-16)14-22-20(21-3)26-11-9-25(10-12-26)19(27)18-8-7-13-28-18;/h18H,5-14H2,1-4H3,(H,21,22);1H.

What are the key properties of N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109402190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).