2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide

C24H29FIN7 — CID 111135766

About 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135766) has the molecular formula C24H29FIN7 and a molecular weight of 561.45 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 111135766
• Molecular Formula: C24H29FIN7
• Molecular Weight: 561.45 g/mol
• Exact Mass: 561.15
• IUPAC Name: 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCc1ccccc1.I
• InChI: InChI=1S/C24H28FN7.HI/c1-2-28-24(30-16-14-18-7-4-3-5-8-18)29-15-6-9-22-21(17-26)23(27)32(31-22)20-12-10-19(25)11-13-20;/h3-5,7-8,10-13H,2,6,9,14-16,27H2,1H3,(H2,28,29,30);1H
• InChIKey: BDHIWUYFTKEYRQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135766) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCCc1ccccc1.I.

What is the InChIKey of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?

The InChIKey is BDHIWUYFTKEYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7.HI/c1-2-28-24(30-16-14-18-7-4-3-5-8-18)29-15-6-9-22-21(17-26)23(27)32(31-22)20-12-10-19(25)11-13-20;/h3-5,7-8,10-13H,2,6,9,14-16,27H2,1H3,(H2,28,29,30);1H.

What are the key properties of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 561.45 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).