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

C23H35FIN7O — CID 111239560

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111239560) has the molecular formula C23H35FIN7O and a molecular weight of 571.48 g/mol. Its IUPAC name is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111239560
• Molecular Formula: C23H35FIN7O
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
• SMILES: CCCCOCCCN/C(=N/CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCC.I
• InChI: InChI=1S/C23H34FN7O.HI/c1-3-5-15-32-16-7-14-29-23(27-4-2)28-13-6-8-21-20(17-25)22(26)31(30-21)19-11-9-18(24)10-12-19;/h9-12H,3-8,13-16,26H2,1-2H3,(H2,27,28,29);1H
• InChIKey: ZRJZPRSPXGWAMZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.48
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 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide (CID 111239560) is 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide is CCCCOCCCN/C(=N/CCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)NCC.I.

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

The InChIKey is ZRJZPRSPXGWAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7O.HI/c1-3-5-15-32-16-7-14-29-23(27-4-2)28-13-6-8-21-20(17-25)22(26)31(30-21)19-11-9-18(24)10-12-19;/h9-12H,3-8,13-16,26H2,1-2H3,(H2,27,28,29);1H.

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

2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 571.48 g/mol, XLogP of 3.78, 13 rotatable bonds, 3 hydrogen bond donors, and 6 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-butoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111239560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).