1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide

C23H27FIN7 — CID 111877238

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111877238) has the molecular formula C23H27FIN7 and a molecular weight of 547.42 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111877238
• Molecular Formula: C23H27FIN7
• Molecular Weight: 547.42 g/mol
• Exact Mass: 547.14
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(F)c1)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I
• InChI: InChI=1S/C23H26FN7.HI/c1-2-27-23(29-16-17-8-6-9-18(24)14-17)28-13-7-12-21-20(15-25)22(26)31(30-21)19-10-4-3-5-11-19;/h3-6,8-11,14H,2,7,12-13,16,26H2,1H3,(H2,27,28,29);1H
• InChIKey: KKJCSPJANDLJMS-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	3.77
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-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (CID 111877238) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I.

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

The InChIKey is KKJCSPJANDLJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7.HI/c1-2-27-23(29-16-17-8-6-9-18(24)14-17)28-13-7-12-21-20(15-25)22(26)31(30-21)19-10-4-3-5-11-19;/h3-6,8-11,14H,2,7,12-13,16,26H2,1H3,(H2,27,28,29);1H.

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 547.42 g/mol, XLogP of 3.77, 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-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111877238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).