1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C22H26FN5 — CID 111394747

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1cccc(F)c1
InChIInChI=1S/C22H26FN5/c1-2-24-22(25-13-11-18-7-5-10-21(23)15-18)26-16-19-8-3-4-9-20(19)17-28-14-6-12-27-28/h3-10,12,14-15H,2,11,13,16-17H2,1H3,(H2,24,25,26)
InChIKeyUWDSQFAZJOXHCH-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.37
Rot. Bonds8

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111394747) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111394747
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1cccc(F)c1
InChIInChI=1S/C22H26FN5/c1-2-24-22(25-13-11-18-7-5-10-21(23)15-18)26-16-19-8-3-4-9-20(19)17-28-14-6-12-27-28/h3-10,12,14-15H,2,11,13,16-17H2,1H3,(H2,24,25,26)
InChIKeyUWDSQFAZJOXHCH-UHFFFAOYSA-N
XLogP3.37
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.37
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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111395573
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111379166
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797593
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111850695
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111395316
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850667
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850723

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111394747) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is UWDSQFAZJOXHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5/c1-2-24-22(25-13-11-18-7-5-10-21(23)15-18)26-16-19-8-3-4-9-20(19)17-28-14-6-12-27-28/h3-10,12,14-15H,2,11,13,16-17H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 379.48 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111394747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).