1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C20H28F3N5O2 — CID 111847833

IUPAC1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1c(C)nn(CCOC)c1C
InChIInChI=1S/C20H28F3N5O2/c1-5-24-19(25-12-16-8-6-7-9-18(16)30-20(21,22)23)26-13-17-14(2)27-28(15(17)3)10-11-29-4/h6-9H,5,10-13H2,1-4H3,(H2,24,25,26)
InChIKeyXLDKHEDLCWBMGI-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.30
Rot. Bonds9

About 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847833) has the molecular formula C20H28F3N5O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847833
Molecular FormulaC20H28F3N5O2
Molecular Weight427.47 g/mol
Exact Mass427.22
IUPAC Name1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1c(C)nn(CCOC)c1C
InChIInChI=1S/C20H28F3N5O2/c1-5-24-19(25-12-16-8-6-7-9-18(16)30-20(21,22)23)26-13-17-14(2)27-28(15(17)3)10-11-29-4/h6-9H,5,10-13H2,1-4H3,(H2,24,25,26)
InChIKeyXLDKHEDLCWBMGI-UHFFFAOYSA-N
XLogP3.30
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847832
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111576671
1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374064
1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953235
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847613
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013839
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847837
1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848461
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951068

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847833) is 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCc1c(C)nn(CCOC)c1C.
What is the InChIKey of 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is XLDKHEDLCWBMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2/c1-5-24-19(25-12-16-8-6-7-9-18(16)30-20(21,22)23)26-13-17-14(2)27-28(15(17)3)10-11-29-4/h6-9H,5,10-13H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 427.47 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).