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

C19H27IN8O3 — CID 109435224

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

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435224) has the molecular formula C19H27IN8O3 and a molecular weight of 542.38 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435224
• Molecular Formula: C19H27IN8O3
• Molecular Weight: 542.38 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCNc1ccccc1[N+](=O)[O-])N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C19H26N8O3.HI/c1-3-20-19(22-9-8-21-16-6-4-5-7-17(16)27(29)30)25-10-11-26(18(28)14-25)15-12-23-24(2)13-15;/h4-7,12-13,21H,3,8-11,14H2,1-2H3,(H,20,22);1H
• InChIKey: LXVIFJGVLPUZCE-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 120.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.38
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435224) is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCNc1ccccc1[N+](=O)[O-])N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is LXVIFJGVLPUZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O3.HI/c1-3-20-19(22-9-8-21-16-6-4-5-7-17(16)27(29)30)25-10-11-26(18(28)14-25)15-12-23-24(2)13-15;/h4-7,12-13,21H,3,8-11,14H2,1-2H3,(H,20,22);1H.

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

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 542.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).