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

C17H23F3IN5 — CID 109472730

IUPAC1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccc(C)n1)NCCC(F)(F)F.I
InChIInChI=1S/C17H22F3N5.HI/c1-3-21-16(22-10-9-17(18,19)20)23-12-14-6-4-5-7-15(14)25-11-8-13(2)24-25;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyXFBNSUFYNGYKGL-UHFFFAOYSA-N
MW481.30 g/mol
LogP3.81
Rot. Bonds6

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

1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472730) has the molecular formula C17H23F3IN5 and a molecular weight of 481.30 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472730
Molecular FormulaC17H23F3IN5
Molecular Weight481.30 g/mol
Exact Mass481.10
IUPAC Name1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1-n1ccc(C)n1)NCCC(F)(F)F.I
InChIInChI=1S/C17H22F3N5.HI/c1-3-21-16(22-10-9-17(18,19)20)23-12-14-6-4-5-7-15(14)25-11-8-13(2)24-25;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyXFBNSUFYNGYKGL-UHFFFAOYSA-N
XLogP3.81
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471983
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474398
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473767
2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472738
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
N,N-dimethyl-2-[[N'-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110033512
1-ethyl-2-(1H-indol-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473466
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472730) is 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-n1ccc(C)n1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is XFBNSUFYNGYKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5.HI/c1-3-21-16(22-10-9-17(18,19)20)23-12-14-6-4-5-7-15(14)25-11-8-13(2)24-25;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 481.30 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).