methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate

C9H16N4O4S — CID 54959572

IUPACmethyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCCn1cc(S(=O)(=O)NC(C)C(=O)OC)c(N)n1
InChIInChI=1S/C9H16N4O4S/c1-4-13-5-7(8(10)11-13)18(15,16)12-6(2)9(14)17-3/h5-6,12H,4H2,1-3H3,(H2,10,11)
InChIKeyLRVSMCSHPGRDOE-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.68
Rot. Bonds5

About methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate

methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate (PubChem CID 54959572) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate
PubChem CID54959572
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Namemethyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCCn1cc(S(=O)(=O)NC(C)C(=O)OC)c(N)n1
InChIInChI=1S/C9H16N4O4S/c1-4-13-5-7(8(10)11-13)18(15,16)12-6(2)9(14)17-3/h5-6,12H,4H2,1-3H3,(H2,10,11)
InChIKeyLRVSMCSHPGRDOE-UHFFFAOYSA-N
XLogP-0.68
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 ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate (CID 54959572) is methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate is CCn1cc(S(=O)(=O)NC(C)C(=O)OC)c(N)n1.
What is the InChIKey of methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate?
The InChIKey is LRVSMCSHPGRDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-4-13-5-7(8(10)11-13)18(15,16)12-6(2)9(14)17-3/h5-6,12H,4H2,1-3H3,(H2,10,11).
What are the key properties of methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate?
methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate has a molecular weight of 276.32 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 54959572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).