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

C24H38IN7O — CID 111717093

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (PubChem CID 111717093) has the molecular formula C24H38IN7O and a molecular weight of 567.52 g/mol. Its IUPAC name is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111717093
• Molecular Formula: C24H38IN7O
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.22
• IUPAC Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCC(OCC)C(C)C.I
• InChI: InChI=1S/C24H37N7O.HI/c1-5-27-24(29-16-14-22(18(3)4)32-6-2)28-15-10-13-21-20(17-25)23(26)31(30-21)19-11-8-7-9-12-19;/h7-9,11-12,18,22H,5-6,10,13-16,26H2,1-4H3,(H2,27,28,29);1H
• InChIKey: UEQMKJUZWJNOMX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	3.88
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 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (CID 111717093) is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCc1nn(-c2ccccc2)c(N)c1C#N)NCCC(OCC)C(C)C.I.

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

The InChIKey is UEQMKJUZWJNOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O.HI/c1-5-27-24(29-16-14-22(18(3)4)32-6-2)28-15-10-13-21-20(17-25)23(26)31(30-21)19-11-8-7-9-12-19;/h7-9,11-12,18,22H,5-6,10,13-16,26H2,1-4H3,(H2,27,28,29);1H.

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111717093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).