2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate

C8H13N3O4S — CID 61315217

IUPAC2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate
SMILESCS(=O)(=O)CCOC(=O)Cn1cc(N)cn1
InChIInChI=1S/C8H13N3O4S/c1-16(13,14)3-2-15-8(12)6-11-5-7(9)4-10-11/h4-5H,2-3,6,9H2,1H3
InChIKeyCMYUIBHBUPYXPJ-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.95
Rot. Bonds5

About 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate

2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate (PubChem CID 61315217) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate
PubChem CID61315217
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate
SMILESCS(=O)(=O)CCOC(=O)Cn1cc(N)cn1
InChIInChI=1S/C8H13N3O4S/c1-16(13,14)3-2-15-8(12)6-11-5-7(9)4-10-11/h4-5H,2-3,6,9H2,1H3
InChIKeyCMYUIBHBUPYXPJ-UHFFFAOYSA-N
XLogP-0.95
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate?
The IUPAC name of 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate (CID 61315217) is 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate.
What is the SMILES notation for 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate?
The canonical SMILES for 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate is CS(=O)(=O)CCOC(=O)Cn1cc(N)cn1.
What is the InChIKey of 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate?
The InChIKey is CMYUIBHBUPYXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-16(13,14)3-2-15-8(12)6-11-5-7(9)4-10-11/h4-5H,2-3,6,9H2,1H3.
What are the key properties of 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate?
2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate has a molecular weight of 247.28 g/mol, XLogP of -0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 2-(4-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 61315217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).