N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C17H21BrClIN6O — CID 109433976

About N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109433976) has the molecular formula C17H21BrClIN6O and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109433976
• Molecular Formula: C17H21BrClIN6O
• Molecular Weight: 567.66 g/mol
• Exact Mass: 565.97
• IUPAC Name: N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Br)cc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C17H20BrClN6O.HI/c1-20-17(21-8-12-3-4-13(18)7-15(12)19)24-5-6-25(16(26)11-24)14-9-22-23(2)10-14;/h3-4,7,9-10H,5-6,8,11H2,1-2H3,(H,20,21);1H
• InChIKey: HLEJFTCUOWQWLD-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	2.88
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-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109433976) is N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(Br)cc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is HLEJFTCUOWQWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN6O.HI/c1-20-17(21-8-12-3-4-13(18)7-15(12)19)24-5-6-25(16(26)11-24)14-9-22-23(2)10-14;/h3-4,7,9-10H,5-6,8,11H2,1-2H3,(H,20,21);1H.

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

N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.66 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109433976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).