1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C25H32IN7O — CID 111881386

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111881386) has the molecular formula C25H32IN7O and a molecular weight of 573.48 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111881386
• Molecular Formula: C25H32IN7O
• Molecular Weight: 573.48 g/mol
• Exact Mass: 573.17
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCC)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I
• InChI: InChI=1S/C25H31N7O.HI/c1-3-28-25(30-18-19-11-8-9-15-23(19)33-4-2)29-16-10-14-22-21(17-26)24(27)32(31-22)20-12-6-5-7-13-20;/h5-9,11-13,15H,3-4,10,14,16,18,27H2,1-2H3,(H2,28,29,30);1H
• InChIKey: CAHBQRURTVNQPJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111881386) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I.

What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is CAHBQRURTVNQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O.HI/c1-3-28-25(30-18-19-11-8-9-15-23(19)33-4-2)29-16-10-14-22-21(17-26)24(27)32(31-22)20-12-6-5-7-13-20;/h5-9,11-13,15H,3-4,10,14,16,18,27H2,1-2H3,(H2,28,29,30);1H.

What are the key properties of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 573.48 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111881386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).