N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H30FIN6O — CID 109435714

About N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435714) has the molecular formula C21H30FIN6O and a molecular weight of 528.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435714
• Molecular Formula: C21H30FIN6O
• Molecular Weight: 528.41 g/mol
• Exact Mass: 528.15
• IUPAC Name: N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1ccc(F)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H29FN6O.HI/c1-5-23-20(24-15-21(2,3)16-6-8-17(22)9-7-16)27-10-11-28(19(29)14-27)18-12-25-26(4)13-18;/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,23,24);1H
• InChIKey: XPCOBXSUPDDYMF-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435714) is N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(F)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is XPCOBXSUPDDYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O.HI/c1-5-23-20(24-15-21(2,3)16-6-8-17(22)9-7-16)27-10-11-28(19(29)14-27)18-12-25-26(4)13-18;/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 528.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).