1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C21H31F3IN5O — CID 111951776

About 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951776) has the molecular formula C21H31F3IN5O and a molecular weight of 553.41 g/mol. Its IUPAC name is 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111951776
• Molecular Formula: C21H31F3IN5O
• Molecular Weight: 553.41 g/mol
• Exact Mass: 553.15
• IUPAC Name: 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC(C)C)cc1C(F)(F)F)NCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C21H30F3N5O.HI/c1-7-25-20(27-12-18-14(4)28-29(6)15(18)5)26-11-16-8-9-17(30-13(2)3)10-19(16)21(22,23)24;/h8-10,13H,7,11-12H2,1-6H3,(H2,25,26,27);1H
• InChIKey: SEXDLTLCWUBADL-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.41
LogP ≤ 5	4.72
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 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951776) is 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)cc1C(F)(F)F)NCc1c(C)nn(C)c1C.I.

What is the InChIKey of 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is SEXDLTLCWUBADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O.HI/c1-7-25-20(27-12-18-14(4)28-29(6)15(18)5)26-11-16-8-9-17(30-13(2)3)10-19(16)21(22,23)24;/h8-10,13H,7,11-12H2,1-6H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 553.41 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).