1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C22H26F2IN5O2 — CID 111863959

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111863959) has the molecular formula C22H26F2IN5O2 and a molecular weight of 557.38 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111863959
• Molecular Formula: C22H26F2IN5O2
• Molecular Weight: 557.38 g/mol
• Exact Mass: 557.11
• IUPAC Name: 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(-n2cccn2)cc1)NCc1ccc(OC)c(OC(F)F)c1.I
• InChI: InChI=1S/C22H25F2N5O2.HI/c1-25-22(27-15-17-6-9-19(30-2)20(14-17)31-21(23)24)26-12-10-16-4-7-18(8-5-16)29-13-3-11-28-29;/h3-9,11,13-14,21H,10,12,15H2,1-2H3,(H2,25,26,27);1H
• InChIKey: WRFDPVWKYSSWTM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.38
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111863959) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(-n2cccn2)cc1)NCc1ccc(OC)c(OC(F)F)c1.I.

What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is WRFDPVWKYSSWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2.HI/c1-25-22(27-15-17-6-9-19(30-2)20(14-17)31-21(23)24)26-12-10-16-4-7-18(8-5-16)29-13-3-11-28-29;/h3-9,11,13-14,21H,10,12,15H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 557.38 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111863959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).