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

C22H24F2IN7 — CID 111266120

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

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111266120) has the molecular formula C22H24F2IN7 and a molecular weight of 551.38 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111266120
• Molecular Formula: C22H24F2IN7
• Molecular Weight: 551.38 g/mol
• Exact Mass: 551.11
• IUPAC Name: 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCc1ccccc1F.I
• InChI: InChI=1S/C22H23F2N7.HI/c1-27-22(29-14-15-5-2-3-6-19(15)24)28-12-4-7-20-18(13-25)21(26)31(30-20)17-10-8-16(23)9-11-17;/h2-3,5-6,8-11H,4,7,12,14,26H2,1H3,(H2,27,28,29);1H
• InChIKey: VEDLNMYFKVZTGH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.38
LogP ≤ 5	3.52
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 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111266120) is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)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-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCc1ccccc1F.I.

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

The InChIKey is VEDLNMYFKVZTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7.HI/c1-27-22(29-14-15-5-2-3-6-19(15)24)28-12-4-7-20-18(13-25)21(26)31(30-20)17-10-8-16(23)9-11-17;/h2-3,5-6,8-11H,4,7,12,14,26H2,1H3,(H2,27,28,29);1H.

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

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 551.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111266120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).