3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C17H22F3N5 — CID 111299837

IUPAC3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N5/c1-4-21-16(22-11-15-9-10-23-25(15)3)24(2)12-13-5-7-14(8-6-13)17(18,19)20/h5-10H,4,11-12H2,1-3H3,(H,21,22)
InChIKeySEAZTYIIJDRSNI-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.04
Rot. Bonds5

About 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine

3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111299837) has the molecular formula C17H22F3N5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111299837
Molecular FormulaC17H22F3N5
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N5/c1-4-21-16(22-11-15-9-10-23-25(15)3)24(2)12-13-5-7-14(8-6-13)17(18,19)20/h5-10H,4,11-12H2,1-3H3,(H,21,22)
InChIKeySEAZTYIIJDRSNI-UHFFFAOYSA-N
XLogP3.04
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111288086
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286945
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111286944
3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111300149
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421958
4-[[[ethylamino-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111299778
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300022
2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111500829
1,2-dimethyl-3-(2-pyrazol-1-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299774
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273605

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111299837) is 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccnn1C)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is SEAZTYIIJDRSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5/c1-4-21-16(22-11-15-9-10-23-25(15)3)24(2)12-13-5-7-14(8-6-13)17(18,19)20/h5-10H,4,11-12H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 353.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111299837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).