1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C17H26IN5O — CID 111353481

About 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111353481) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111353481
• Molecular Formula: C17H26IN5O
• Molecular Weight: 443.33 g/mol
• Exact Mass: 443.12
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: C=C(C)C/N=C(\NCCCn1cccn1)NCCc1ccco1.I
• InChI: InChI=1S/C17H25N5O.HI/c1-15(2)14-20-17(19-10-7-16-6-3-13-23-16)18-8-4-11-22-12-5-9-21-22;/h3,5-6,9,12-13H,1,4,7-8,10-11,14H2,2H3,(H2,18,19,20);1H
• InChIKey: LFGHGJJYCGNRHK-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 67.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.33
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111353481) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C=C(C)C/N=C(\NCCCn1cccn1)NCCc1ccco1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is LFGHGJJYCGNRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-15(2)14-20-17(19-10-7-16-6-3-13-23-16)18-8-4-11-22-12-5-9-21-22;/h3,5-6,9,12-13H,1,4,7-8,10-11,14H2,2H3,(H2,18,19,20);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111353481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).