methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate

C9H16N4O4S — CID 54997235

IUPACmethyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cn(C)nc1N
InChIInChI=1S/C9H16N4O4S/c1-12-6-7(9(10)11-12)18(15,16)13(2)5-4-8(14)17-3/h6H,4-5H2,1-3H3,(H2,10,11)
InChIKeyFYRFJOTYPAZEFX-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.81
Rot. Bonds5

About methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate

methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate (PubChem CID 54997235) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate
PubChem CID54997235
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cn(C)nc1N
InChIInChI=1S/C9H16N4O4S/c1-12-6-7(9(10)11-12)18(15,16)13(2)5-4-8(14)17-3/h6H,4-5H2,1-3H3,(H2,10,11)
InChIKeyFYRFJOTYPAZEFX-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 methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate (CID 54997235) is methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cn(C)nc1N.
What is the InChIKey of methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate?
The InChIKey is FYRFJOTYPAZEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-12-6-7(9(10)11-12)18(15,16)13(2)5-4-8(14)17-3/h6H,4-5H2,1-3H3,(H2,10,11).
What are the key properties of methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate?
methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate 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 methyl 3-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 54997235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).