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

C24H28IN7 — CID 111864605

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

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111864605) has the molecular formula C24H28IN7 and a molecular weight of 541.44 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111864605
• Molecular Formula: C24H28IN7
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1-n1ccnc1)NCCc1ccc(-n2cccn2)cc1.I
• InChI: InChI=1S/C24H27N7.HI/c1-2-26-24(28-18-21-6-3-4-7-23(21)30-17-15-25-19-30)27-14-12-20-8-10-22(11-9-20)31-16-5-13-29-31;/h3-11,13,15-17,19H,2,12,14,18H2,1H3,(H2,26,27,28);1H
• InChIKey: MIRLCKJWSOJTFO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	3.97
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-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111864605) is 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-n1ccnc1)NCCc1ccc(-n2cccn2)cc1.I.

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

The InChIKey is MIRLCKJWSOJTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7.HI/c1-2-26-24(28-18-21-6-3-4-7-23(21)30-17-15-25-19-30)27-14-12-20-8-10-22(11-9-20)31-16-5-13-29-31;/h3-11,13,15-17,19H,2,12,14,18H2,1H3,(H2,26,27,28);1H.

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

1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 541.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111864605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).