4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate

C11H13F3N3O5S2- — CID 89305927

IUPAC4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1S(=O)[O-]
InChIInChI=1S/C11H14F3N3O5S2/c1-10(2)4-7(16-22-10)24(20,21)5-6-8(11(12,13)14)15-17(3)9(6)23(18)19/h4-5H2,1-3H3,(H,18,19)/p-1
InChIKeyZGUUXZMKESPNCQ-UHFFFAOYSA-M
MW388.37 g/mol
LogP1.10
Rot. Bonds3

About 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate

4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate (PubChem CID 89305927) has the molecular formula C11H13F3N3O5S2- and a molecular weight of 388.37 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate.

Molecular Properties

Compound Name4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate
PubChem CID89305927
Molecular FormulaC11H13F3N3O5S2-
Molecular Weight388.37 g/mol
Exact Mass388.03
IUPAC Name4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1S(=O)[O-]
InChIInChI=1S/C11H14F3N3O5S2/c1-10(2)4-7(16-22-10)24(20,21)5-6-8(11(12,13)14)15-17(3)9(6)23(18)19/h4-5H2,1-3H3,(H,18,19)/p-1
InChIKeyZGUUXZMKESPNCQ-UHFFFAOYSA-M
XLogP1.10
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-(2,2-difluoroethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 89164389
5,5-dimethyl-3-[[1-methyl-5-prop-2-ynoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4H-1,2-oxazole
CID 59006212
3-[[5-(cyclopropylmethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59006206
5-(chloromethyl)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934887
3-[[5-(difluoromethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 23075704
5,5-dimethyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylsulfonyl]-4H-1,2-oxazole
CID 69189400
3-[[5-(2,2-difluoroethoxy)-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 23075684
5-chloro-4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyridin-2-one
CID 69039018
3-[(5-fluoro-2-methyltriazol-4-yl)methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 138704974
2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide;3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 122590304
5-(chloromethyl)-3-[[1-ethyl-5-methoxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934899
3-[fluoro-[5-(trifluoromethyl)-2H-triazol-4-yl]methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
CID 129152954

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate?
The IUPAC name of 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate (CID 89305927) is 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate.
What is the SMILES notation for 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate?
The canonical SMILES for 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1S(=O)[O-].
What is the InChIKey of 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate?
The InChIKey is ZGUUXZMKESPNCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F3N3O5S2/c1-10(2)4-7(16-22-10)24(20,21)5-6-8(11(12,13)14)15-17(3)9(6)23(18)19/h4-5H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate?
4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate has a molecular weight of 388.37 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-4H-1,2-oxazol-3-yl)sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-sulfinate is sourced from PubChem (CID 89305927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).