N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C20H28FIN6O — CID 109434056

About N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434056) has the molecular formula C20H28FIN6O and a molecular weight of 514.39 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434056
• Molecular Formula: C20H28FIN6O
• Molecular Weight: 514.39 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1cccc(F)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C20H27FN6O.HI/c1-3-22-20(23-9-5-7-16-6-4-8-17(21)12-16)26-10-11-27(19(28)15-26)18-13-24-25(2)14-18;/h4,6,8,12-14H,3,5,7,9-11,15H2,1-2H3,(H,22,23);1H
• InChIKey: HRADPAKSSCLUJX-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.39
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434056) is N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1cccc(F)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is HRADPAKSSCLUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O.HI/c1-3-22-20(23-9-5-7-16-6-4-8-17(21)12-16)26-10-11-27(19(28)15-26)18-13-24-25(2)14-18;/h4,6,8,12-14H,3,5,7,9-11,15H2,1-2H3,(H,22,23);1H.

What are the key properties of N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 514.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[3-(3-fluorophenyl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).