1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C19H26F3N5O — CID 111950841

IUPAC1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3N5O/c1-5-23-18(25-12-17-13(2)26-27(4)14(17)3)24-10-11-28-16-8-6-15(7-9-16)19(20,21)22/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25)
InChIKeyXQLFCNZMIFQMOZ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.19
Rot. Bonds7

About 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111950841) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111950841
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3N5O/c1-5-23-18(25-12-17-13(2)26-27(4)14(17)3)24-10-11-28-16-8-6-15(7-9-16)19(20,21)22/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25)
InChIKeyXQLFCNZMIFQMOZ-UHFFFAOYSA-N
XLogP3.19
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952984
1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952075
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951269
2-(2-ethoxyethyl)-1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111894815
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952757
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 110937751
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953235
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786231

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111950841) is 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XQLFCNZMIFQMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-5-23-18(25-12-17-13(2)26-27(4)14(17)3)24-10-11-28-16-8-6-15(7-9-16)19(20,21)22/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 397.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111950841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).