methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate

C8H12IN3O4S — CID 103493592

IUPACmethyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C8H12IN3O4S/c1-12-5-6(3-10-12)17(14,15)11-4-7(9)8(13)16-2/h3,5,7,11H,4H2,1-2H3
InChIKeyHQLDLVSLOPDWTE-UHFFFAOYSA-N
MW373.17 g/mol
LogP-0.32
Rot. Bonds5

About methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate

methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate (PubChem CID 103493592) has the molecular formula C8H12IN3O4S and a molecular weight of 373.17 g/mol. Its IUPAC name is methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate
PubChem CID103493592
Molecular FormulaC8H12IN3O4S
Molecular Weight373.17 g/mol
Exact Mass372.96
IUPAC Namemethyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCOC(=O)C(I)CNS(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C8H12IN3O4S/c1-12-5-6(3-10-12)17(14,15)11-4-7(9)8(13)16-2/h3,5,7,11H,4H2,1-2H3
InChIKeyHQLDLVSLOPDWTE-UHFFFAOYSA-N
XLogP-0.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,2,2-Trifluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513621
3-[4-(3,3,3-Trifluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 63225909
3-[4-[2-(2,2-Difluoroethoxy)ethylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 105907971
3-[4-(4,4,4-Trifluorobutan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 105928923
3-[4-[(2,2-Difluoro-3-hydroxypropyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 106168613
3-[4-(2,2,3,3-Tetrafluoropropylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 106290590
3-[4-(2,2-Difluoroethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 115405560
3-[4-(4,4,4-Trifluorobutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 115515866
3-[[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]sulfonylamino]propanoic acid
CID 120393784
3-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]sulfonylamino]propanoic acid
CID 120404030
methyl N-(1-propan-2-ylpyrazol-4-yl)sulfonylcarbamate
CID 163384459
methyl N-(1-methylpyrazol-4-yl)sulfonylcarbamate
CID 169235230

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate (CID 103493592) is methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate is COC(=O)C(I)CNS(=O)(=O)c1cnn(C)c1.
What is the InChIKey of methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate?
The InChIKey is HQLDLVSLOPDWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O4S/c1-12-5-6(3-10-12)17(14,15)11-4-7(9)8(13)16-2/h3,5,7,11H,4H2,1-2H3.
What are the key properties of methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate?
methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate has a molecular weight of 373.17 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-[(1-methylpyrazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 103493592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).