methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate

C7H9F3N2O2S — CID 18741333

IUPACmethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate
SMILESCOS(=O)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C7H9F3N2O2S/c1-4-5(15(13)14-3)6(7(8,9)10)11-12(4)2/h1-3H3
InChIKeyTVPYPQXUEABNQL-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.42
Rot. Bonds2

About methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate

methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate (PubChem CID 18741333) has the molecular formula C7H9F3N2O2S and a molecular weight of 242.22 g/mol. Its IUPAC name is methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate.

Molecular Properties

Compound Namemethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate
PubChem CID18741333
Molecular FormulaC7H9F3N2O2S
Molecular Weight242.22 g/mol
Exact Mass242.03
IUPAC Namemethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate
SMILESCOS(=O)c1c(C(F)(F)F)nn(C)c1C
InChIInChI=1S/C7H9F3N2O2S/c1-4-5(15(13)14-3)6(7(8,9)10)11-12(4)2/h1-3H3
InChIKeyTVPYPQXUEABNQL-UHFFFAOYSA-N
XLogP1.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate?
The IUPAC name of methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate (CID 18741333) is methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate.
What is the SMILES notation for methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate?
The canonical SMILES for methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate is COS(=O)c1c(C(F)(F)F)nn(C)c1C.
What is the InChIKey of methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate?
The InChIKey is TVPYPQXUEABNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2S/c1-4-5(15(13)14-3)6(7(8,9)10)11-12(4)2/h1-3H3.
What are the key properties of methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate?
methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate has a molecular weight of 242.22 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfinate is sourced from PubChem (CID 18741333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).