1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine

C16H23N5O2S — CID 111954905

IUPAC1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1ccnn1C
InChIInChI=1S/C16H23N5O2S/c1-4-17-16(19-12-14-9-10-20-21(14)2)18-11-13-5-7-15(8-6-13)24(3,22)23/h5-10H,4,11-12H2,1-3H3,(H2,17,18,19)
InChIKeySXJSUJCXQHSUMW-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.08
Rot. Bonds6

About 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine

1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111954905) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111954905
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1ccnn1C
InChIInChI=1S/C16H23N5O2S/c1-4-17-16(19-12-14-9-10-20-21(14)2)18-11-13-5-7-15(8-6-13)24(3,22)23/h5-10H,4,11-12H2,1-3H3,(H2,17,18,19)
InChIKeySXJSUJCXQHSUMW-UHFFFAOYSA-N
XLogP1.08
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.08
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

2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954658
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954399
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111845532
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111953549
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955803
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(2-pyrrol-1-ylethyl)guanidine
CID 86781119
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954024
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111173902

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111954905) is 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCc1ccnn1C.
What is the InChIKey of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is SXJSUJCXQHSUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-4-17-16(19-12-14-9-10-20-21(14)2)18-11-13-5-7-15(8-6-13)24(3,22)23/h5-10H,4,11-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine?
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 349.46 g/mol, XLogP of 1.08, 6 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-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111954905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).