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

C18H23ClFIN6O — CID 109435396

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

N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435396) has the molecular formula C18H23ClFIN6O and a molecular weight of 520.78 g/mol. Its IUPAC name is N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435396
• Molecular Formula: C18H23ClFIN6O
• Molecular Weight: 520.78 g/mol
• Exact Mass: 520.07
• IUPAC Name: N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(F)cc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C18H22ClFN6O.HI/c1-21-18(22-6-5-13-3-4-14(20)9-16(13)19)25-7-8-26(17(27)12-25)15-10-23-24(2)11-15;/h3-4,9-11H,5-8,12H2,1-2H3,(H,21,22);1H
• InChIKey: FQUAPRWMPMIWPK-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.78
LogP ≤ 5	2.30
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-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435396) is N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(F)cc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is FQUAPRWMPMIWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN6O.HI/c1-21-18(22-6-5-13-3-4-14(20)9-16(13)19)25-7-8-26(17(27)12-25)15-10-23-24(2)11-15;/h3-4,9-11H,5-8,12H2,1-2H3,(H,21,22);1H.

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

N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.78 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).