methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate

C8H12N2O4S — CID 135217538

IUPACmethyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(COS(C)=O)n(C)n1
InChIInChI=1S/C8H12N2O4S/c1-10-6(5-14-15(3)12)4-7(9-10)8(11)13-2/h4H,5H2,1-3H3
InChIKeyCNWJKRFQHGHZJN-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.02
Rot. Bonds4

About methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate

methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate (PubChem CID 135217538) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate
PubChem CID135217538
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Namemethyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(COS(C)=O)n(C)n1
InChIInChI=1S/C8H12N2O4S/c1-10-6(5-14-15(3)12)4-7(9-10)8(11)13-2/h4H,5H2,1-3H3
InChIKeyCNWJKRFQHGHZJN-UHFFFAOYSA-N
XLogP0.02
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate (CID 135217538) is methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate is COC(=O)c1cc(COS(C)=O)n(C)n1.
What is the InChIKey of methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate?
The InChIKey is CNWJKRFQHGHZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-10-6(5-14-15(3)12)4-7(9-10)8(11)13-2/h4H,5H2,1-3H3.
What are the key properties of methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate?
methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate has a molecular weight of 232.26 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(methylsulfinyloxymethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 135217538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).