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

C22H25FIN7O2 — CID 111823386

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111823386) has the molecular formula C22H25FIN7O2 and a molecular weight of 565.39 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
• PubChem CID: 111823386
• Molecular Formula: C22H25FIN7O2
• Molecular Weight: 565.39 g/mol
• Exact Mass: 565.11
• IUPAC Name: 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/CCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1OC.I
• InChI: InChI=1S/C22H24FN7O2.HI/c1-31-19-10-7-15(12-20(19)32-2)28-22(26)27-11-3-4-18-17(13-24)21(25)30(29-18)16-8-5-14(23)6-9-16;/h5-10,12H,3-4,11,25H2,1-2H3,(H3,26,27,28);1H
• InChIKey: XBLFCNNSDXAUKX-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 136.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.39
LogP ≤ 5	3.46
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 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111823386) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1OC.I.

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

The InChIKey is XBLFCNNSDXAUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2.HI/c1-31-19-10-7-15(12-20(19)32-2)28-22(26)27-11-3-4-18-17(13-24)21(25)30(29-18)16-8-5-14(23)6-9-16;/h5-10,12H,3-4,11,25H2,1-2H3,(H3,26,27,28);1H.

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 565.39 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111823386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).