1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C23H27IN6O — CID 111913144

About 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111913144) has the molecular formula C23H27IN6O and a molecular weight of 530.41 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111913144
• Molecular Formula: C23H27IN6O
• Molecular Weight: 530.41 g/mol
• Exact Mass: 530.13
• IUPAC Name: 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cnn(Cc2ccccc2)c1)NC1CC(=O)N(c2ccccc2)C1.I
• InChI: InChI=1S/C23H26N6O.HI/c1-24-23(27-20-12-22(30)29(17-20)21-10-6-3-7-11-21)25-13-19-14-26-28(16-19)15-18-8-4-2-5-9-18;/h2-11,14,16,20H,12-13,15,17H2,1H3,(H2,24,25,27);1H
• InChIKey: OJKMAHALRPMZTP-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	3.02
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-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111913144) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1cnn(Cc2ccccc2)c1)NC1CC(=O)N(c2ccccc2)C1.I.

What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The InChIKey is OJKMAHALRPMZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O.HI/c1-24-23(27-20-12-22(30)29(17-20)21-10-6-3-7-11-21)25-13-19-14-26-28(16-19)15-18-8-4-2-5-9-18;/h2-11,14,16,20H,12-13,15,17H2,1H3,(H2,24,25,27);1H.

What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 530.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111913144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).