N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C20H26BrIN6O — CID 109434368

About N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434368) has the molecular formula C20H26BrIN6O and a molecular weight of 573.28 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434368
• Molecular Formula: C20H26BrIN6O
• Molecular Weight: 573.28 g/mol
• Exact Mass: 572.04
• IUPAC Name: N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1(c2cccc(Br)c2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C20H25BrN6O.HI/c1-22-19(23-14-20(6-7-20)15-4-3-5-16(21)10-15)26-8-9-27(18(28)13-26)17-11-24-25(2)12-17;/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,22,23);1H
• InChIKey: IHGSWQWPKPZEAF-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.28
LogP ≤ 5	2.76
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-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434368) is N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(c2cccc(Br)c2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is IHGSWQWPKPZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O.HI/c1-22-19(23-14-20(6-7-20)15-4-3-5-16(21)10-15)26-8-9-27(18(28)13-26)17-11-24-25(2)12-17;/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,22,23);1H.

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

N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 573.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).