4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide

C22H26FIN6O — CID 111073884

About 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111073884) has the molecular formula C22H26FIN6O and a molecular weight of 536.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111073884
• Molecular Formula: C22H26FIN6O
• Molecular Weight: 536.39 g/mol
• Exact Mass: 536.12
• IUPAC Name: 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: COc1ccc(-n2ccc(C/N=C(\N)N3CCN(c4ccc(F)cc4)CC3)n2)cc1.I
• InChI: InChI=1S/C22H25FN6O.HI/c1-30-21-8-6-20(7-9-21)29-11-10-18(26-29)16-25-22(24)28-14-12-27(13-15-28)19-4-2-17(23)3-5-19;/h2-11H,12-16H2,1H3,(H2,24,25);1H
• InChIKey: LZPKFHIRJVBHNU-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 71.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	3.27
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 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111073884) is 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide is COc1ccc(-n2ccc(C/N=C(\N)N3CCN(c4ccc(F)cc4)CC3)n2)cc1.I.

What is the InChIKey of 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is LZPKFHIRJVBHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O.HI/c1-30-21-8-6-20(7-9-21)29-11-10-18(26-29)16-25-22(24)28-14-12-27(13-15-28)19-4-2-17(23)3-5-19;/h2-11H,12-16H2,1H3,(H2,24,25);1H.

What are the key properties of 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide?

4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111073884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).