1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C22H26ClIN6 — CID 109462859

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 109462859) has the molecular formula C22H26ClIN6 and a molecular weight of 536.85 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 109462859
• Molecular Formula: C22H26ClIN6
• Molecular Weight: 536.85 g/mol
• Exact Mass: 536.10
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1-n1cccn1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C22H25ClN6.HI/c1-24-22(25-15-17-6-2-3-9-21(17)29-12-5-11-26-29)27-19-10-13-28(16-19)20-8-4-7-18(23)14-20;/h2-9,11-12,14,19H,10,13,15-16H2,1H3,(H2,24,25,27);1H
• InChIKey: YVVPNJLUIDXDJL-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.85
LogP ≤ 5	4.09
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-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 109462859) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1-n1cccn1)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is YVVPNJLUIDXDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6.HI/c1-24-22(25-15-17-6-2-3-9-21(17)29-12-5-11-26-29)27-19-10-13-28(16-19)20-8-4-7-18(23)14-20;/h2-9,11-12,14,19H,10,13,15-16H2,1H3,(H2,24,25,27);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 536.85 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109462859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).