methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate

C8H12BrN3O4S — CID 103493712

IUPACmethyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1ccnn1C
InChIInChI=1S/C8H12BrN3O4S/c1-12-7(3-4-10-12)17(14,15)11-5-6(9)8(13)16-2/h3-4,6,11H,5H2,1-2H3
InChIKeyZYYZQAAGUYDYAW-UHFFFAOYSA-N
MW326.17 g/mol
LogP-0.37
Rot. Bonds5

About methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate

methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate (PubChem CID 103493712) has the molecular formula C8H12BrN3O4S and a molecular weight of 326.17 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate
PubChem CID103493712
Molecular FormulaC8H12BrN3O4S
Molecular Weight326.17 g/mol
Exact Mass324.97
IUPAC Namemethyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate
SMILESCOC(=O)C(Br)CNS(=O)(=O)c1ccnn1C
InChIInChI=1S/C8H12BrN3O4S/c1-12-7(3-4-10-12)17(14,15)11-5-6(9)8(13)16-2/h3-4,6,11H,5H2,1-2H3
InChIKeyZYYZQAAGUYDYAW-UHFFFAOYSA-N
XLogP-0.37
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate (CID 103493712) is methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate is COC(=O)C(Br)CNS(=O)(=O)c1ccnn1C.
What is the InChIKey of methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate?
The InChIKey is ZYYZQAAGUYDYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O4S/c1-12-7(3-4-10-12)17(14,15)11-5-6(9)8(13)16-2/h3-4,6,11H,5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate?
methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate has a molecular weight of 326.17 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(2-methylpyrazol-3-yl)sulfonylamino]propanoate is sourced from PubChem (CID 103493712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).