1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine

C20H32N6O2S — CID 111279191

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H32N6O2S/c1-6-21-20(22-12-7-13-26-17(3)14-16(2)24-26)23-15-18-8-10-19(11-9-18)29(27,28)25(4)5/h8-11,14H,6-7,12-13,15H2,1-5H3,(H2,21,22,23)
InChIKeyFHUSLTSGWXQTPZ-UHFFFAOYSA-N
MW420.58 g/mol
LogP1.90
Rot. Bonds9

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine (PubChem CID 111279191) has the molecular formula C20H32N6O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
PubChem CID111279191
Molecular FormulaC20H32N6O2S
Molecular Weight420.58 g/mol
Exact Mass420.23
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H32N6O2S/c1-6-21-20(22-12-7-13-26-17(3)14-16(2)24-26)23-15-18-8-10-19(11-9-18)29(27,28)25(4)5/h8-11,14H,6-7,12-13,15H2,1-5H3,(H2,21,22,23)
InChIKeyFHUSLTSGWXQTPZ-UHFFFAOYSA-N
XLogP1.90
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111277891
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111278362
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111278449
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280729
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine
CID 111279683
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278866
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
2-[(4-bromo-3-fluorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280773
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973627
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111278239
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111279936

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine (CID 111279191) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
The InChIKey is FHUSLTSGWXQTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S/c1-6-21-20(22-12-7-13-26-17(3)14-16(2)24-26)23-15-18-8-10-19(11-9-18)29(27,28)25(4)5/h8-11,14H,6-7,12-13,15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine has a molecular weight of 420.58 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111279191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).