1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine

C18H28N6O2S — CID 111278449

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C18H28N6O2S/c1-4-20-18(21-9-6-10-24-15(3)11-14(2)23-24)22-13-16-7-5-8-17(12-16)27(19,25)26/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,19,25,26)(H2,20,21,22)
InChIKeyHEDZWIUDCBSAQM-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.29
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111278449) has the molecular formula C18H28N6O2S and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111278449
Molecular FormulaC18H28N6O2S
Molecular Weight392.53 g/mol
Exact Mass392.20
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C18H28N6O2S/c1-4-20-18(21-9-6-10-24-15(3)11-14(2)23-24)22-13-16-7-5-8-17(12-16)27(19,25)26/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,19,25,26)(H2,20,21,22)
InChIKeyHEDZWIUDCBSAQM-UHFFFAOYSA-N
XLogP1.29
TPSA114.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.29
H-Bond Donors ≤ 53
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

2-[(3-chlorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111176381
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-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268481
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111278832
3-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111280754
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 111279191
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111278378
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111280338
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111279708
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795262
2-[(4-bromo-3-fluorophenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111280773

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine (CID 111278449) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is HEDZWIUDCBSAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S/c1-4-20-18(21-9-6-10-24-15(3)11-14(2)23-24)22-13-16-7-5-8-17(12-16)27(19,25)26/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H2,19,25,26)(H2,20,21,22).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 392.53 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 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]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111278449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).