N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C19H26FIN6O2 — CID 109433758

About N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109433758) has the molecular formula C19H26FIN6O2 and a molecular weight of 516.36 g/mol. Its IUPAC name is N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109433758
• Molecular Formula: C19H26FIN6O2
• Molecular Weight: 516.36 g/mol
• Exact Mass: 516.11
• IUPAC Name: N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(F)c(COC)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C19H25FN6O2.HI/c1-21-19(22-9-14-4-5-17(20)15(8-14)13-28-3)25-6-7-26(18(27)12-25)16-10-23-24(2)11-16;/h4-5,8,10-11H,6-7,9,12-13H2,1-3H3,(H,21,22);1H
• InChIKey: HFCFKBDPTMHOQV-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.36
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109433758) is N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(F)c(COC)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is HFCFKBDPTMHOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O2.HI/c1-21-19(22-9-14-4-5-17(20)15(8-14)13-28-3)25-6-7-26(18(27)12-25)16-10-23-24(2)11-16;/h4-5,8,10-11H,6-7,9,12-13H2,1-3H3,(H,21,22);1H.

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

N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 516.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109433758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).