3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H25F3IN5O2 — CID 111367284

About 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111367284) has the molecular formula C18H25F3IN5O2 and a molecular weight of 527.33 g/mol. Its IUPAC name is 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111367284
• Molecular Formula: C18H25F3IN5O2
• Molecular Weight: 527.33 g/mol
• Exact Mass: 527.10
• IUPAC Name: 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)N(C)Cc1cnn(C)c1.I
• InChI: InChI=1S/C18H24F3N5O2.HI/c1-4-22-17(25(2)11-13-9-24-26(3)12-13)23-10-16(27)14-5-7-15(8-6-14)28-18(19,20)21;/h5-9,12,16,27H,4,10-11H2,1-3H3,(H,22,23);1H
• InChIKey: BQRYWAFSYRIADC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 74.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	3.07
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 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111367284) is 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)N(C)Cc1cnn(C)c1.I.

What is the InChIKey of 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is BQRYWAFSYRIADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2.HI/c1-4-22-17(25(2)11-13-9-24-26(3)12-13)23-10-16(27)14-5-7-15(8-6-14)28-18(19,20)21;/h5-9,12,16,27H,4,10-11H2,1-3H3,(H,22,23);1H.

What are the key properties of 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 527.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111367284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).