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

C22H31FIN7 — CID 109469787

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

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109469787) has the molecular formula C22H31FIN7 and a molecular weight of 539.44 g/mol. Its IUPAC name is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109469787
• Molecular Formula: C22H31FIN7
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.17
• IUPAC Name: 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCC1(CN/C(=N\C)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)CCC1.I
• InChI: InChI=1S/C22H30FN7.HI/c1-3-22(11-5-12-22)15-28-21(26-2)27-13-4-6-19-18(14-24)20(25)30(29-19)17-9-7-16(23)8-10-17;/h7-10H,3-6,11-13,15,25H2,1-2H3,(H2,26,27,28);1H
• InChIKey: UZKVQRQDJZXJDJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	3.76
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-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide (CID 109469787) is 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is CCC1(CN/C(=N\C)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)CCC1.I.

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

The InChIKey is UZKVQRQDJZXJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7.HI/c1-3-22(11-5-12-22)15-28-21(26-2)27-13-4-6-19-18(14-24)20(25)30(29-19)17-9-7-16(23)8-10-17;/h7-10H,3-6,11-13,15,25H2,1-2H3,(H2,26,27,28);1H.

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

1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 3.76, 8 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-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109469787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).