1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide

C18H26IN5O3S — CID 111141442

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111141442) has the molecular formula C18H26IN5O3S and a molecular weight of 519.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111141442
• Molecular Formula: C18H26IN5O3S
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.08
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C18H25N5O3S.HI/c1-3-19-18(21-15-9-11-27(24,25)13-15)20-12-14-8-10-23(22-14)16-4-6-17(26-2)7-5-16;/h4-8,10,15H,3,9,11-13H2,1-2H3,(H2,19,20,21);1H
• InChIKey: IZHKAEMNCJEGMY-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 97.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide (CID 111141442) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn(-c2ccc(OC)cc2)n1)NC1CCS(=O)(=O)C1.I.

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

The InChIKey is IZHKAEMNCJEGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S.HI/c1-3-19-18(21-15-9-11-27(24,25)13-15)20-12-14-8-10-23(22-14)16-4-6-17(26-2)7-5-16;/h4-8,10,15H,3,9,11-13H2,1-2H3,(H2,19,20,21);1H.

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

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 519.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111141442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).