1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C24H30IN7O2 — CID 111410052

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111410052) has the molecular formula C24H30IN7O2 and a molecular weight of 575.46 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111410052
• Molecular Formula: C24H30IN7O2
• Molecular Weight: 575.46 g/mol
• Exact Mass: 575.15
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCOc1ccc(OC)cc1.I
• InChI: InChI=1S/C24H29N7O2.HI/c1-27-24(29-15-16-33-20-12-10-19(32-2)11-13-20)28-14-6-9-22-21(17-25)23(26)31(30-22)18-7-4-3-5-8-18;/h3-5,7-8,10-13H,6,9,14-16,26H2,1-2H3,(H2,27,28,29);1H
• InChIKey: SEACYUKWBJXDME-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 122.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111410052) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1nn(-c2ccccc2)c(N)c1C#N)NCCOc1ccc(OC)cc1.I.

What is the InChIKey of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is SEACYUKWBJXDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2.HI/c1-27-24(29-15-16-33-20-12-10-19(32-2)11-13-20)28-14-6-9-22-21(17-25)23(26)31(30-22)18-7-4-3-5-8-18;/h3-5,7-8,10-13H,6,9,14-16,26H2,1-2H3,(H2,27,28,29);1H.

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 575.46 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111410052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).