2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C23H27F3IN5O — CID 111857978

About 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111857978) has the molecular formula C23H27F3IN5O and a molecular weight of 573.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111857978
• Molecular Formula: C23H27F3IN5O
• Molecular Weight: 573.40 g/mol
• Exact Mass: 573.12
• IUPAC Name: 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccc(COCC(F)(F)F)cc1.I
• InChI: InChI=1S/C23H26F3N5O.HI/c1-27-22(28-13-11-18-7-9-21(10-8-18)31-14-2-12-30-31)29-15-19-3-5-20(6-4-19)16-32-17-23(24,25)26;/h2-10,12,14H,11,13,15-17H2,1H3,(H2,27,28,29);1H
• InChIKey: XDPUAYVPJFPSGI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.40
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111857978) is 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccc(COCC(F)(F)F)cc1.I.

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

The InChIKey is XDPUAYVPJFPSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O.HI/c1-27-22(28-13-11-18-7-9-21(10-8-18)31-14-2-12-30-31)29-15-19-3-5-20(6-4-19)16-32-17-23(24,25)26;/h2-10,12,14H,11,13,15-17H2,1H3,(H2,27,28,29);1H.

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

2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 573.40 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).