1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C23H29N5O2S — CID 111613157

IUPAC1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H29N5O2S/c1-3-24-23(25-14-12-19-8-10-22(11-9-19)31(2,29)30)26-17-20-6-4-7-21(16-20)18-28-15-5-13-27-28/h4-11,13,15-16H,3,12,14,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyLJIHZLPXPYAHSD-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.63
Rot. Bonds9

About 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111613157) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111613157
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H29N5O2S/c1-3-24-23(25-14-12-19-8-10-22(11-9-19)31(2,29)30)26-17-20-6-4-7-21(16-20)18-28-15-5-13-27-28/h4-11,13,15-16H,3,12,14,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyLJIHZLPXPYAHSD-UHFFFAOYSA-N
XLogP2.63
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.63
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

N-ethyl-3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111613932
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111248215
3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111613131
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110967433
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244832
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613734
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111864458
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614495
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111864457
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111416126

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111613157) is 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LJIHZLPXPYAHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-3-24-23(25-14-12-19-8-10-22(11-9-19)31(2,29)30)26-17-20-6-4-7-21(16-20)18-28-15-5-13-27-28/h4-11,13,15-16H,3,12,14,17-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 439.59 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111613157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).