1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C22H27FIN7S — CID 111703377

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

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703377) has the molecular formula C22H27FIN7S and a molecular weight of 567.48 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111703377
• Molecular Formula: C22H27FIN7S
• Molecular Weight: 567.48 g/mol
• Exact Mass: 567.11
• IUPAC Name: 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCC(C)c1ccsc1.I
• InChI: InChI=1S/C22H26FN7S.HI/c1-15(16-9-11-31-14-16)13-28-22(26-2)27-10-3-4-20-19(12-24)21(25)30(29-20)18-7-5-17(23)6-8-18;/h5-9,11,14-15H,3-4,10,13,25H2,1-2H3,(H2,26,27,28);1H
• InChIKey: WUKANIFWFPUBBI-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	4.05
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]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703377) is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCC(C)c1ccsc1.I.

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

The InChIKey is WUKANIFWFPUBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7S.HI/c1-15(16-9-11-31-14-16)13-28-22(26-2)27-10-3-4-20-19(12-24)21(25)30(29-20)18-7-5-17(23)6-8-18;/h5-9,11,14-15H,3-4,10,13,25H2,1-2H3,(H2,26,27,28);1H.

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

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 567.48 g/mol, XLogP of 4.05, 8 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]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).