1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

C23H28F2IN5O — CID 111865743

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111865743) has the molecular formula C23H28F2IN5O and a molecular weight of 555.41 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111865743
• Molecular Formula: C23H28F2IN5O
• Molecular Weight: 555.41 g/mol
• Exact Mass: 555.13
• IUPAC Name: 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccccc1OC(F)F.I
• InChI: InChI=1S/C23H27F2N5O.HI/c1-17-19(16-30(29-17)20-11-4-3-5-12-20)10-8-14-27-23(26-2)28-15-18-9-6-7-13-21(18)31-22(24)25;/h3-7,9,11-13,16,22H,8,10,14-15H2,1-2H3,(H2,26,27,28);1H
• InChIKey: WVYQYMNHCSSTJP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111865743) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccccc1OC(F)F.I.

What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is WVYQYMNHCSSTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O.HI/c1-17-19(16-30(29-17)20-11-4-3-5-12-20)10-8-14-27-23(26-2)28-15-18-9-6-7-13-21(18)31-22(24)25;/h3-7,9,11-13,16,22H,8,10,14-15H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 555.41 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111865743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).