2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C22H26F3IN6 — CID 110968305

About 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968305) has the molecular formula C22H26F3IN6 and a molecular weight of 558.39 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110968305
• Molecular Formula: C22H26F3IN6
• Molecular Weight: 558.39 g/mol
• Exact Mass: 558.12
• IUPAC Name: 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F)NCc1ccccn1.I
• InChI: InChI=1S/C22H25F3N6.HI/c1-4-26-21(29-14-18-7-5-6-10-27-18)28-13-17-8-9-19(12-20(17)22(23,24)25)31-16(3)11-15(2)30-31;/h5-12H,4,13-14H2,1-3H3,(H2,26,28,29);1H
• InChIKey: KBGRHOJZZPEBRB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.39
LogP ≤ 5	4.78
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-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968305) is 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F)NCc1ccccn1.I.

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

The InChIKey is KBGRHOJZZPEBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6.HI/c1-4-26-21(29-14-18-7-5-6-10-27-18)28-13-17-8-9-19(12-20(17)22(23,24)25)31-16(3)11-15(2)30-31;/h5-12H,4,13-14H2,1-3H3,(H2,26,28,29);1H.

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

2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 558.39 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).