1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H29F3IN5O — CID 111857812

About 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111857812) has the molecular formula C20H29F3IN5O and a molecular weight of 539.38 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111857812
• Molecular Formula: C20H29F3IN5O
• Molecular Weight: 539.38 g/mol
• Exact Mass: 539.14
• IUPAC Name: 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCc1cnn(C)c1.I
• InChI: InChI=1S/C20H28F3N5O.HI/c1-3-24-19(25-10-4-5-18-12-27-28(2)13-18)26-11-16-6-8-17(9-7-16)14-29-15-20(21,22)23;/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H2,24,25,26);1H
• InChIKey: KSKZDDVXNJLOAV-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.38
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111857812) is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCc1cnn(C)c1.I.

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

The InChIKey is KSKZDDVXNJLOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O.HI/c1-3-24-19(25-10-4-5-18-12-27-28(2)13-18)26-11-16-6-8-17(9-7-16)14-29-15-20(21,22)23;/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H2,24,25,26);1H.

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

1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.38 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).