1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C17H23F3IN5O — CID 111872422

IUPAC1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCn1cccn1.I
InChIInChI=1S/C17H22F3N5O.HI/c1-2-21-16(22-9-11-25-10-3-8-24-25)23-12-14-4-6-15(7-5-14)26-13-17(18,19)20;/h3-8,10H,2,9,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyLGDSXOIOBDZAFZ-UHFFFAOYSA-N
MW497.30 g/mol
LogP3.20
Rot. Bonds8

About 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111872422) has the molecular formula C17H23F3IN5O and a molecular weight of 497.30 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111872422
Molecular FormulaC17H23F3IN5O
Molecular Weight497.30 g/mol
Exact Mass497.09
IUPAC Name1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCn1cccn1.I
InChIInChI=1S/C17H22F3N5O.HI/c1-2-21-16(22-9-11-25-10-3-8-24-25)23-12-14-4-6-15(7-5-14)26-13-17(18,19)20;/h3-8,10H,2,9,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyLGDSXOIOBDZAFZ-UHFFFAOYSA-N
XLogP3.20
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857925
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871604
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871605
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872072
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904313
1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871173
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872073
1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587757
1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872440
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111872422) is 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCCn1cccn1.I.
What is the InChIKey of 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LGDSXOIOBDZAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O.HI/c1-2-21-16(22-9-11-25-10-3-8-24-25)23-12-14-4-6-15(7-5-14)26-13-17(18,19)20;/h3-8,10H,2,9,11-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 497.30 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111872422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).