1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C16H21F3N6O — CID 111954383

IUPAC1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCC(F)(F)F)NCc1ccnn1C
InChIInChI=1S/C16H21F3N6O/c1-3-20-15(23-10-13-6-8-24-25(13)2)22-9-12-5-4-7-21-14(12)26-11-16(17,18)19/h4-8H,3,9-11H2,1-2H3,(H2,20,22,23)
InChIKeyUQOWYOVIPFQZSK-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.01
Rot. Bonds7

About 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111954383) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111954383
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCC(F)(F)F)NCc1ccnn1C
InChIInChI=1S/C16H21F3N6O/c1-3-20-15(23-10-13-6-8-24-25(13)2)22-9-12-5-4-7-21-14(12)26-11-16(17,18)19/h4-8H,3,9-11H2,1-2H3,(H2,20,22,23)
InChIKeyUQOWYOVIPFQZSK-UHFFFAOYSA-N
XLogP2.01
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.01
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109432514
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111173902
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111879220
1-(3-butoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111239339
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111672656
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111314035
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111247482
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111016829
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine
CID 111954635
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871170
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111954383) is 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1OCC(F)(F)F)NCc1ccnn1C.
What is the InChIKey of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is UQOWYOVIPFQZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-3-20-15(23-10-13-6-8-24-25(13)2)22-9-12-5-4-7-21-14(12)26-11-16(17,18)19/h4-8H,3,9-11H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 370.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111954383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).