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

C6H6F3N2O2S- — CID 174905849

IUPAC4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate
SMILESCc1c(C(F)(F)F)nn(S(=O)[O-])c1C
InChIInChI=1S/C6H7F3N2O2S/c1-3-4(2)11(14(12)13)10-5(3)6(7,8)9/h1-2H3,(H,12,13)/p-1
InChIKeyYQNICMRGZJBPME-UHFFFAOYSA-M
MW227.19 g/mol
LogP1.16
Rot. Bonds1

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

4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate (PubChem CID 174905849) has the molecular formula C6H6F3N2O2S- and a molecular weight of 227.19 g/mol. Its IUPAC name is 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate.

Molecular Properties

Compound Name4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate
PubChem CID174905849
Molecular FormulaC6H6F3N2O2S-
Molecular Weight227.19 g/mol
Exact Mass227.01
IUPAC Name4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate
SMILESCc1c(C(F)(F)F)nn(S(=O)[O-])c1C
InChIInChI=1S/C6H7F3N2O2S/c1-3-4(2)11(14(12)13)10-5(3)6(7,8)9/h1-2H3,(H,12,13)/p-1
InChIKeyYQNICMRGZJBPME-UHFFFAOYSA-M
XLogP1.16
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate?
The IUPAC name of 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate (CID 174905849) is 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate.
What is the SMILES notation for 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate?
The canonical SMILES for 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate is Cc1c(C(F)(F)F)nn(S(=O)[O-])c1C.
What is the InChIKey of 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate?
The InChIKey is YQNICMRGZJBPME-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7F3N2O2S/c1-3-4(2)11(14(12)13)10-5(3)6(7,8)9/h1-2H3,(H,12,13)/p-1.
What are the key properties of 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate?
4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate has a molecular weight of 227.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-(trifluoromethyl)pyrazole-1-sulfinate is sourced from PubChem (CID 174905849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).