1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C24H29FIN7O — CID 111881268

About 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111881268) has the molecular formula C24H29FIN7O and a molecular weight of 577.45 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111881268
• Molecular Formula: C24H29FIN7O
• Molecular Weight: 577.45 g/mol
• Exact Mass: 577.15
• IUPAC Name: 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1ccccc1CN/C(=N\C)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.I
• InChI: InChI=1S/C24H28FN7O.HI/c1-3-33-22-9-5-4-7-17(22)16-30-24(28-2)29-14-6-8-21-20(15-26)23(27)32(31-21)19-12-10-18(25)11-13-19;/h4-5,7,9-13H,3,6,8,14,16,27H2,1-2H3,(H2,28,29,30);1H
• InChIKey: VUSDKBRLDUBUGP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	3.78
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-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111881268) is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N\C)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.I.

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

The InChIKey is VUSDKBRLDUBUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O.HI/c1-3-33-22-9-5-4-7-17(22)16-30-24(28-2)29-14-6-8-21-20(15-26)23(27)32(31-21)19-12-10-18(25)11-13-19;/h4-5,7,9-13H,3,6,8,14,16,27H2,1-2H3,(H2,28,29,30);1H.

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

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 577.45 g/mol, XLogP of 3.78, 9 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-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111881268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).