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

C19H26F3N5O — CID 111953269

IUPAC1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)NCc1c(C)nn(C)c1C
InChIInChI=1S/C19H26F3N5O/c1-6-23-18(25-11-16-12(2)26-27(4)13(16)3)24-10-14-7-8-15(28-5)9-17(14)19(20,21)22/h7-9H,6,10-11H2,1-5H3,(H2,23,24,25)
InChIKeyDPITUJBZBWMHAF-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.32
Rot. Bonds6

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

1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111953269) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111953269
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)NCc1c(C)nn(C)c1C
InChIInChI=1S/C19H26F3N5O/c1-6-23-18(25-11-16-12(2)26-27(4)13(16)3)24-10-14-7-8-15(28-5)9-17(14)19(20,21)22/h7-9H,6,10-11H2,1-5H3,(H2,23,24,25)
InChIKeyDPITUJBZBWMHAF-UHFFFAOYSA-N
XLogP3.32
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.32
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'}

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Related Compounds

1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951776
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951850
1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953235
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951068
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952796
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981830
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951684
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629438
1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111694800
1-ethyl-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952984

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111953269) is 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is DPITUJBZBWMHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-6-23-18(25-11-16-12(2)26-27(4)13(16)3)24-10-14-7-8-15(28-5)9-17(14)19(20,21)22/h7-9H,6,10-11H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 397.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111953269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).