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

C19H25F2IN6O — CID 109436092

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

N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436092) has the molecular formula C19H25F2IN6O and a molecular weight of 518.35 g/mol. Its IUPAC name is N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436092
• Molecular Formula: C19H25F2IN6O
• Molecular Weight: 518.35 g/mol
• Exact Mass: 518.11
• IUPAC Name: N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1cc(F)ccc1F)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C19H24F2N6O.HI/c1-3-22-19(23-7-6-14-10-15(20)4-5-17(14)21)26-8-9-27(18(28)13-26)16-11-24-25(2)12-16;/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,22,23);1H
• InChIKey: JPNFRHPFZLZRPF-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.35
LogP ≤ 5	2.17
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'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436092) is N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1cc(F)ccc1F)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is JPNFRHPFZLZRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6O.HI/c1-3-22-19(23-7-6-14-10-15(20)4-5-17(14)21)26-8-9-27(18(28)13-26)16-11-24-25(2)12-16;/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,22,23);1H.

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

N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 518.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).