5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H17FN4O4S — CID 168901131

IUPAC5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(C)n1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cn1
InChIInChI=1S/C15H17FN4O4S/c1-15(2,3)20-7-9(6-17-20)10-4-5-11(21)14(13(10)16)19-8-12(22)18-25(19,23)24/h4-7,21H,8H2,1-3H3,(H,18,22)
InChIKeyDTAGEAQXYAJWLI-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.33
Rot. Bonds2

About 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168901131) has the molecular formula C15H17FN4O4S and a molecular weight of 368.39 g/mol. Its IUPAC name is 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168901131
Molecular FormulaC15H17FN4O4S
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)(C)n1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cn1
InChIInChI=1S/C15H17FN4O4S/c1-15(2,3)20-7-9(6-17-20)10-4-5-11(21)14(13(10)16)19-8-12(22)18-25(19,23)24/h4-7,21H,8H2,1-3H3,(H,18,22)
InChIKeyDTAGEAQXYAJWLI-UHFFFAOYSA-N
XLogP1.33
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901078
5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900408
5-[2-fluoro-6-hydroxy-3-(3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900958
5-[2-fluoro-6-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900634
2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile
CID 168900978
5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900993
5-[2-fluoro-6-hydroxy-3-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901110
5-[3-(1-cyclopentylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900729
N-[2-fluoro-4-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]phenyl]cyclopropanesulfonamide
CID 168900484
5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901073
N-[6-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-pyridinyl]cyclopropanesulfonamide
CID 168900521
5-[3-[1-[[1-(dimethylamino)cyclopropyl]methyl]pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172535027

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168901131) is 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)(C)n1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cn1.
What is the InChIKey of 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DTAGEAQXYAJWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4S/c1-15(2,3)20-7-9(6-17-20)10-4-5-11(21)14(13(10)16)19-8-12(22)18-25(19,23)24/h4-7,21H,8H2,1-3H3,(H,18,22).
What are the key properties of 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 368.39 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168901131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).