methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate

C8H14N4O4S — CID 54997234

IUPACmethyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cn[nH]c1N
InChIInChI=1S/C8H14N4O4S/c1-12(4-3-7(13)16-2)17(14,15)6-5-10-11-8(6)9/h5H,3-4H2,1-2H3,(H3,9,10,11)
InChIKeyMCNIPIJOHRZGMQ-UHFFFAOYSA-N
MW262.29 g/mol
LogP-0.82
Rot. Bonds5

About methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate

methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate (PubChem CID 54997234) has the molecular formula C8H14N4O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate
PubChem CID54997234
Molecular FormulaC8H14N4O4S
Molecular Weight262.29 g/mol
Exact Mass262.07
IUPAC Namemethyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cn[nH]c1N
InChIInChI=1S/C8H14N4O4S/c1-12(4-3-7(13)16-2)17(14,15)6-5-10-11-8(6)9/h5H,3-4H2,1-2H3,(H3,9,10,11)
InChIKeyMCNIPIJOHRZGMQ-UHFFFAOYSA-N
XLogP-0.82
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate (CID 54997234) is methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cn[nH]c1N.
What is the InChIKey of methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate?
The InChIKey is MCNIPIJOHRZGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4S/c1-12(4-3-7(13)16-2)17(14,15)6-5-10-11-8(6)9/h5H,3-4H2,1-2H3,(H3,9,10,11).
What are the key properties of methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate?
methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate has a molecular weight of 262.29 g/mol, XLogP of -0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-1H-pyrazol-4-yl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 54997234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).