2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C17H23ClIN5O2S — CID 111792319

About 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111792319) has the molecular formula C17H23ClIN5O2S and a molecular weight of 523.83 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111792319
• Molecular Formula: C17H23ClIN5O2S
• Molecular Weight: 523.83 g/mol
• Exact Mass: 523.03
• IUPAC Name: 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C17H22ClN5O2S.HI/c1-2-19-17(22-15-7-8-26(24,25)12-15)20-9-13-10-21-23(11-13)16-5-3-14(18)4-6-16;/h3-6,10-11,15H,2,7-9,12H2,1H3,(H2,19,20,22);1H
• InChIKey: HYNOBEKLBMSARJ-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.83
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
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 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111792319) is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

The InChIKey is HYNOBEKLBMSARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S.HI/c1-2-19-17(22-15-7-8-26(24,25)12-15)20-9-13-10-21-23(11-13)16-5-3-14(18)4-6-16;/h3-6,10-11,15H,2,7-9,12H2,1H3,(H2,19,20,22);1H.

What are the key properties of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 523.83 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111792319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).