1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C20H28IN7O2 — CID 111527832

About 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111527832) has the molecular formula C20H28IN7O2 and a molecular weight of 525.40 g/mol. Its IUPAC name is 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111527832
• Molecular Formula: C20H28IN7O2
• Molecular Weight: 525.40 g/mol
• Exact Mass: 525.13
• IUPAC Name: 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCOC(C)c1noc(CN/C(=N\C)NCCc2ccc(-n3cccn3)cc2)n1.I
• InChI: InChI=1S/C20H27N7O2.HI/c1-4-28-15(2)19-25-18(29-26-19)14-23-20(21-3)22-12-10-16-6-8-17(9-7-16)27-13-5-11-24-27;/h5-9,11,13,15H,4,10,12,14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: XDUHCQPKQNEZPT-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 102.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111527832) is 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CCOC(C)c1noc(CN/C(=N\C)NCCc2ccc(-n3cccn3)cc2)n1.I.

What is the InChIKey of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is XDUHCQPKQNEZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2.HI/c1-4-28-15(2)19-25-18(29-26-19)14-23-20(21-3)22-12-10-16-6-8-17(9-7-16)27-13-5-11-24-27;/h5-9,11,13,15H,4,10,12,14H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 525.40 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111527832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).