1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C19H26F3N5 — CID 111268481

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C19H26F3N5/c1-4-23-18(24-9-6-10-27-15(3)11-14(2)26-27)25-13-16-7-5-8-17(12-16)19(20,21)22/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,23,24,25)
InChIKeyIQQPUJRQWSJKEN-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.66
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268481) has the molecular formula C19H26F3N5 and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268481
Molecular FormulaC19H26F3N5
Molecular Weight381.45 g/mol
Exact Mass381.21
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C19H26F3N5/c1-4-23-18(24-9-6-10-27-15(3)11-14(2)26-27)25-13-16-7-5-8-17(12-16)19(20,21)22/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,23,24,25)
InChIKeyIQQPUJRQWSJKEN-UHFFFAOYSA-N
XLogP3.66
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111176381
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111279683
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111278449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111278832
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111278239
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111280338
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278238
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795262
3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111280754

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268481) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is IQQPUJRQWSJKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5/c1-4-23-18(24-9-6-10-27-15(3)11-14(2)26-27)25-13-16-7-5-8-17(12-16)19(20,21)22/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 381.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).