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

C16H24IN9O3 — CID 109434574

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

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434574) has the molecular formula C16H24IN9O3 and a molecular weight of 517.33 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434574
• Molecular Formula: C16H24IN9O3
• Molecular Weight: 517.33 g/mol
• Exact Mass: 517.10
• IUPAC Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCn1cc([N+](=O)[O-])cn1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C16H23N9O3.HI/c1-3-17-16(18-4-5-23-11-14(9-20-23)25(27)28)22-6-7-24(15(26)12-22)13-8-19-21(2)10-13;/h8-11H,3-7,12H2,1-2H3,(H,17,18);1H
• InChIKey: CPMSXMLCXKZXMV-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 126.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.33
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434574) is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCn1cc([N+](=O)[O-])cn1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is CPMSXMLCXKZXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N9O3.HI/c1-3-17-16(18-4-5-23-11-14(9-20-23)25(27)28)22-6-7-24(15(26)12-22)13-8-19-21(2)10-13;/h8-11H,3-7,12H2,1-2H3,(H,17,18);1H.

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

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.33 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(4-nitropyrazol-1-yl)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).