1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide

C21H28IN5O2 — CID 111663566

About 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111663566) has the molecular formula C21H28IN5O2 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111663566
• Molecular Formula: C21H28IN5O2
• Molecular Weight: 509.39 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(C)(O)c1ccc(C)o1.I
• InChI: InChI=1S/C21H27N5O2.HI/c1-4-22-20(24-15-21(3,27)19-11-10-16(2)28-19)23-14-17-12-13-26(25-17)18-8-6-5-7-9-18;/h5-13,27H,4,14-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: ZQFOKKBBFAYPRS-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 87.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111663566) is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccn(-c2ccccc2)n1)NCC(C)(O)c1ccc(C)o1.I.

What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is ZQFOKKBBFAYPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.HI/c1-4-22-20(24-15-21(3,27)19-11-10-16(2)28-19)23-14-17-12-13-26(25-17)18-8-6-5-7-9-18;/h5-13,27H,4,14-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111663566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).