2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C19H30N6O2S — CID 111280831

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H30N6O2S/c1-4-21-19(22-11-5-13-25-16(3)14-15(2)24-25)23-12-10-17-6-8-18(9-7-17)28(20,26)27/h6-9,14H,4-5,10-13H2,1-3H3,(H2,20,26,27)(H2,21,22,23)
InChIKeyZHQSOEILHFGVQD-UHFFFAOYSA-N
MW406.56 g/mol
LogP1.34
Rot. Bonds9

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111280831) has the molecular formula C19H30N6O2S and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111280831
Molecular FormulaC19H30N6O2S
Molecular Weight406.56 g/mol
Exact Mass406.22
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H30N6O2S/c1-4-21-19(22-11-5-13-25-16(3)14-15(2)24-25)23-12-10-17-6-8-18(9-7-17)28(20,26)27/h6-9,14H,4-5,10-13H2,1-3H3,(H2,20,26,27)(H2,21,22,23)
InChIKeyZHQSOEILHFGVQD-UHFFFAOYSA-N
XLogP1.34
TPSA114.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 51.34
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-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
methyl 4-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzoate
CID 111279541
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111837548
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111278449
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588633
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111279555
1-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111215226
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111279484
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111628813
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111280988

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111280831) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN/C(=N\CCCn1nc(C)cc1C)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is ZHQSOEILHFGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2S/c1-4-21-19(22-11-5-13-25-16(3)14-15(2)24-25)23-12-10-17-6-8-18(9-7-17)28(20,26)27/h6-9,14H,4-5,10-13H2,1-3H3,(H2,20,26,27)(H2,21,22,23).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 406.56 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111280831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).