methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate

C9H14N2O5S — CID 176589827

IUPACmethyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCS(C)(=O)=O)cc1OC
InChIInChI=1S/C9H14N2O5S/c1-15-7-6-11(4-5-17(3,13)14)10-8(7)9(12)16-2/h6H,4-5H2,1-3H3
InChIKeyXVGKGHIQVWUKHJ-UHFFFAOYSA-N
MW262.29 g/mol
LogP-0.28
Rot. Bonds5

About methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate

methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate (PubChem CID 176589827) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate
PubChem CID176589827
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Namemethyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCS(C)(=O)=O)cc1OC
InChIInChI=1S/C9H14N2O5S/c1-15-7-6-11(4-5-17(3,13)14)10-8(7)9(12)16-2/h6H,4-5H2,1-3H3
InChIKeyXVGKGHIQVWUKHJ-UHFFFAOYSA-N
XLogP-0.28
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate (CID 176589827) is methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CCS(C)(=O)=O)cc1OC.
What is the InChIKey of methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate?
The InChIKey is XVGKGHIQVWUKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-15-7-6-11(4-5-17(3,13)14)10-8(7)9(12)16-2/h6H,4-5H2,1-3H3.
What are the key properties of methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate?
methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate has a molecular weight of 262.29 g/mol, XLogP of -0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-1-(2-methylsulfonylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 176589827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).