1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H35IN6O — CID 111850707

About 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111850707) has the molecular formula C25H35IN6O and a molecular weight of 562.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111850707
• Molecular Formula: C25H35IN6O
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.19
• IUPAC Name: 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(c1ccc(C)o1)N1CCCC1.I
• InChI: InChI=1S/C25H34N6O.HI/c1-3-26-25(27-17-21-9-4-5-10-22(21)19-31-16-8-13-29-31)28-18-23(30-14-6-7-15-30)24-12-11-20(2)32-24;/h4-5,8-13,16,23H,3,6-7,14-15,17-19H2,1-2H3,(H2,26,27,28);1H
• InChIKey: AIEHVCXISXFQHI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 70.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	4.34
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 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111850707) is 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(c1ccc(C)o1)N1CCCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is AIEHVCXISXFQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.HI/c1-3-26-25(27-17-21-9-4-5-10-22(21)19-31-16-8-13-29-31)28-18-23(30-14-6-7-15-30)24-12-11-20(2)32-24;/h4-5,8-13,16,23H,3,6-7,14-15,17-19H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111850707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).