1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C24H29IN6O — CID 111798369

About 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111798369) has the molecular formula C24H29IN6O and a molecular weight of 544.44 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111798369
• Molecular Formula: C24H29IN6O
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.14
• IUPAC Name: 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(-n2cccn2)c1)NCc1ccc(N2CCCC2=O)cc1.I
• InChI: InChI=1S/C24H28N6O.HI/c1-2-25-24(27-18-20-6-3-7-22(16-20)30-15-5-13-28-30)26-17-19-9-11-21(12-10-19)29-14-4-8-23(29)31;/h3,5-7,9-13,15-16H,2,4,8,14,17-18H2,1H3,(H2,25,26,27);1H
• InChIKey: QPJCWBXRXLVIPP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111798369) is 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(-n2cccn2)c1)NCc1ccc(N2CCCC2=O)cc1.I.

What is the InChIKey of 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is QPJCWBXRXLVIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O.HI/c1-2-25-24(27-18-20-6-3-7-22(16-20)30-15-5-13-28-30)26-17-19-9-11-21(12-10-19)29-14-4-8-23(29)31;/h3,5-7,9-13,15-16H,2,4,8,14,17-18H2,1H3,(H2,25,26,27);1H.

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

1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 544.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111798369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).