1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C21H25ClIN5 — CID 111358391

About 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111358391) has the molecular formula C21H25ClIN5 and a molecular weight of 509.82 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111358391
• Molecular Formula: C21H25ClIN5
• Molecular Weight: 509.82 g/mol
• Exact Mass: 509.08
• IUPAC Name: 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1cccc(Cl)c1)NCCc1cnn(-c2ccccc2)c1.I
• InChI: InChI=1S/C21H24ClN5.HI/c1-23-21(24-12-10-17-6-5-7-19(22)14-17)25-13-11-18-15-26-27(16-18)20-8-3-2-4-9-20;/h2-9,14-16H,10-13H2,1H3,(H2,23,24,25);1H
• InChIKey: VWLJZOOLPJSVAG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.82
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111358391) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1cccc(Cl)c1)NCCc1cnn(-c2ccccc2)c1.I.

What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

The InChIKey is VWLJZOOLPJSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5.HI/c1-23-21(24-12-10-17-6-5-7-19(22)14-17)25-13-11-18-15-26-27(16-18)20-8-3-2-4-9-20;/h2-9,14-16H,10-13H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 509.82 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111358391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).