1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

C12H17F6N5 — CID 109473767

IUPAC1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)NCCC(F)(F)F
InChIInChI=1S/C12H17F6N5/c1-3-19-10(20-5-4-11(13,14)15)21-6-8-7-23(2)22-9(8)12(16,17)18/h7H,3-6H2,1-2H3,(H2,19,20,21)
InChIKeyURWIKXUBHIZZTR-UHFFFAOYSA-N
MW345.29 g/mol
LogP2.45
Rot. Bonds5

About 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473767) has the molecular formula C12H17F6N5 and a molecular weight of 345.29 g/mol. Its IUPAC name is 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473767
Molecular FormulaC12H17F6N5
Molecular Weight345.29 g/mol
Exact Mass345.14
IUPAC Name1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)NCCC(F)(F)F
InChIInChI=1S/C12H17F6N5/c1-3-19-10(20-5-4-11(13,14)15)21-6-8-7-23(2)22-9(8)12(16,17)18/h7H,3-6H2,1-2H3,(H2,19,20,21)
InChIKeyURWIKXUBHIZZTR-UHFFFAOYSA-N
XLogP2.45
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.45
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'}

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Related Compounds

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472730
1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471983
3-ethyl-1-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498355
1-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111985353
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472738

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109473767) is 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\Cc1cn(C)nc1C(F)(F)F)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is URWIKXUBHIZZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6N5/c1-3-19-10(20-5-4-11(13,14)15)21-6-8-7-23(2)22-9(8)12(16,17)18/h7H,3-6H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 345.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).