ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate

C9H16N4O4S — CID 54969157

IUPACethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1cn(C)nc1N
InChIInChI=1S/C9H16N4O4S/c1-4-17-8(14)6-13(3)18(15,16)7-5-12(2)11-9(7)10/h5H,4,6H2,1-3H3,(H2,10,11)
InChIKeyAFUFKEAHNGQADJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.81
Rot. Bonds5

About ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate

ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate (PubChem CID 54969157) 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)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate
PubChem CID54969157
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Nameethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1cn(C)nc1N
InChIInChI=1S/C9H16N4O4S/c1-4-17-8(14)6-13(3)18(15,16)7-5-12(2)11-9(7)10/h5H,4,6H2,1-3H3,(H2,10,11)
InChIKeyAFUFKEAHNGQADJ-UHFFFAOYSA-N
XLogP-0.81
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
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)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate (CID 54969157) is ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1cn(C)nc1N.
What is the InChIKey of ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate?
The InChIKey is AFUFKEAHNGQADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-4-17-8(14)6-13(3)18(15,16)7-5-12(2)11-9(7)10/h5H,4,6H2,1-3H3,(H2,10,11).
What are the key properties of ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate?
ethyl 2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]acetate has a molecular weight of 276.32 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 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)sulfonyl-methylamino]acetate is sourced from PubChem (CID 54969157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).