1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H30F3IN6 — CID 111953176

About 1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111953176) has the molecular formula C17H30F3IN6 and a molecular weight of 502.37 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111953176
• Molecular Formula: C17H30F3IN6
• Molecular Weight: 502.37 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(C)c1C)NCC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H29F3N6.HI/c1-5-21-16(23-9-15-12(2)24-25(4)13(15)3)22-8-14-6-7-26(10-14)11-17(18,19)20;/h14H,5-11H2,1-4H3,(H2,21,22,23);1H
• InChIKey: PLESILOCGRXBIY-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	2.59
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-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111953176) is 1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is PLESILOCGRXBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N6.HI/c1-5-21-16(23-9-15-12(2)24-25(4)13(15)3)22-8-14-6-7-26(10-14)11-17(18,19)20;/h14H,5-11H2,1-4H3,(H2,21,22,23);1H.

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

1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111953176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).