ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate

C9H16N4O4S — CID 54960178

IUPACethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1cn(C)nc1N
InChIInChI=1S/C9H16N4O4S/c1-4-17-9(14)6(2)12-18(15,16)7-5-13(3)11-8(7)10/h5-6,12H,4H2,1-3H3,(H2,10,11)
InChIKeyPJUDBCDZCJCFLX-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.77
Rot. Bonds5

About ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate

ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate (PubChem CID 54960178) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate
PubChem CID54960178
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Nameethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1cn(C)nc1N
InChIInChI=1S/C9H16N4O4S/c1-4-17-9(14)6(2)12-18(15,16)7-5-13(3)11-8(7)10/h5-6,12H,4H2,1-3H3,(H2,10,11)
InChIKeyPJUDBCDZCJCFLX-UHFFFAOYSA-N
XLogP-0.77
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate (CID 54960178) is ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)c1cn(C)nc1N.
What is the InChIKey of ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate?
The InChIKey is PJUDBCDZCJCFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-4-17-9(14)6(2)12-18(15,16)7-5-13(3)11-8(7)10/h5-6,12H,4H2,1-3H3,(H2,10,11).
What are the key properties of ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate?
ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate has a molecular weight of 276.32 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 54960178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).