1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C16H20F3N5 — CID 109471983

IUPAC1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1-n1cccn1)NCCC(F)(F)F
InChIInChI=1S/C16H20F3N5/c1-2-20-15(21-10-8-16(17,18)19)22-12-13-6-3-4-7-14(13)24-11-5-9-23-24/h3-7,9,11H,2,8,10,12H2,1H3,(H2,20,21,22)
InChIKeyJEHYYBVUKDZWFX-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.88
Rot. Bonds6

About 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471983) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471983
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1-n1cccn1)NCCC(F)(F)F
InChIInChI=1S/C16H20F3N5/c1-2-20-15(21-10-8-16(17,18)19)22-12-13-6-3-4-7-14(13)24-11-5-9-23-24/h3-7,9,11H,2,8,10,12H2,1H3,(H2,20,21,22)
InChIKeyJEHYYBVUKDZWFX-UHFFFAOYSA-N
XLogP2.88
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.88
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

1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472730
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474398
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864605
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 109491339
1-tert-butyl-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 62362234
1-ethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473767
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471983) is 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\Cc1ccccc1-n1cccn1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is JEHYYBVUKDZWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-2-20-15(21-10-8-16(17,18)19)22-12-13-6-3-4-7-14(13)24-11-5-9-23-24/h3-7,9,11H,2,8,10,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 339.37 g/mol, XLogP of 2.88, 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-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).