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

C22H26IN7O2 — CID 111088728

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111088728) has the molecular formula C22H26IN7O2 and a molecular weight of 547.40 g/mol. Its IUPAC name is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
• PubChem CID: 111088728
• Molecular Formula: C22H26IN7O2
• Molecular Weight: 547.40 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/CCCc2nn(-c3ccccc3)c(N)c2C#N)cc1OC.I
• InChI: InChI=1S/C22H25N7O2.HI/c1-30-19-11-10-15(13-20(19)31-2)27-22(25)26-12-6-9-18-17(14-23)21(24)29(28-18)16-7-4-3-5-8-16;/h3-5,7-8,10-11,13H,6,9,12,24H2,1-2H3,(H3,25,26,27);1H
• InChIKey: UYIDGISGZSTQKS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 136.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	3.32
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-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111088728) is 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCc2nn(-c3ccccc3)c(N)c2C#N)cc1OC.I.

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

The InChIKey is UYIDGISGZSTQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2.HI/c1-30-19-11-10-15(13-20(19)31-2)27-22(25)26-12-6-9-18-17(14-23)21(24)29(28-18)16-7-4-3-5-8-16;/h3-5,7-8,10-11,13H,6,9,12,24H2,1-2H3,(H3,25,26,27);1H.

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

2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 547.40 g/mol, XLogP of 3.32, 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-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111088728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).