methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate

C9H15N3O4S — CID 47268142

IUPACmethyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H15N3O4S/c1-7(9(13)16-3)6-12(2)17(14,15)8-4-10-11-5-8/h4-5,7H,6H2,1-3H3,(H,10,11)
InChIKeyBGSYMKVQMROWAJ-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.16
Rot. Bonds5

About methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate

methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate (PubChem CID 47268142) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate
PubChem CID47268142
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Namemethyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H15N3O4S/c1-7(9(13)16-3)6-12(2)17(14,15)8-4-10-11-5-8/h4-5,7H,6H2,1-3H3,(H,10,11)
InChIKeyBGSYMKVQMROWAJ-UHFFFAOYSA-N
XLogP-0.16
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate (CID 47268142) is methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate is COC(=O)C(C)CN(C)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate?
The InChIKey is BGSYMKVQMROWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-7(9(13)16-3)6-12(2)17(14,15)8-4-10-11-5-8/h4-5,7H,6H2,1-3H3,(H,10,11).
What are the key properties of methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate?
methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate has a molecular weight of 261.30 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoate is sourced from PubChem (CID 47268142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).