1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C23H26F2IN7 — CID 111902760

About 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111902760) has the molecular formula C23H26F2IN7 and a molecular weight of 565.41 g/mol. Its IUPAC name is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111902760
• Molecular Formula: C23H26F2IN7
• Molecular Weight: 565.41 g/mol
• Exact Mass: 565.13
• IUPAC Name: 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)ccc1F)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I
• InChI: InChI=1S/C23H25F2N7.HI/c1-2-28-23(30-15-16-13-17(24)10-11-20(16)25)29-12-6-9-21-19(14-26)22(27)32(31-21)18-7-4-3-5-8-18;/h3-5,7-8,10-11,13H,2,6,9,12,15,27H2,1H3,(H2,28,29,30);1H
• InChIKey: SPRXNPNCVLHXJC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 104.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.41
LogP ≤ 5	3.91
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]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111902760) is 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)NCCCc1nn(-c2ccccc2)c(N)c1C#N.I.

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

The InChIKey is SPRXNPNCVLHXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7.HI/c1-2-28-23(30-15-16-13-17(24)10-11-20(16)25)29-12-6-9-21-19(14-26)22(27)32(31-21)18-7-4-3-5-8-18;/h3-5,7-8,10-11,13H,2,6,9,12,15,27H2,1H3,(H2,28,29,30);1H.

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

1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 565.41 g/mol, XLogP of 3.91, 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]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111902760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).