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

C20H26F3N5 — CID 111687456

IUPAC1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C20H26F3N5/c1-3-24-18(25-13-17-8-11-27-28(17)2)26-14-19(9-5-10-19)15-6-4-7-16(12-15)20(21,22)23/h4,6-8,11-12H,3,5,9-10,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyTUYCGGPUAOTEPO-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.62
Rot. Bonds6

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

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (PubChem CID 111687456) has the molecular formula C20H26F3N5 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
PubChem CID111687456
Molecular FormulaC20H26F3N5
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnn1C)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C20H26F3N5/c1-3-24-18(25-13-17-8-11-27-28(17)2)26-14-19(9-5-10-19)15-6-4-7-16(12-15)20(21,22)23/h4,6-8,11-12H,3,5,9-10,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyTUYCGGPUAOTEPO-UHFFFAOYSA-N
XLogP3.62
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.62
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

2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687396
N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111687417
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954751
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464652
2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111687416
1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956516
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111987671
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670
2-[[ethylamino-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365303
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954569

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (CID 111687456) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCC1(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The InChIKey is TUYCGGPUAOTEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5/c1-3-24-18(25-13-17-8-11-27-28(17)2)26-14-19(9-5-10-19)15-6-4-7-16(12-15)20(21,22)23/h4,6-8,11-12H,3,5,9-10,13-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine has a molecular weight of 393.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is sourced from PubChem (CID 111687456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).