5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H21FN4O4S — CID 168901073

IUPAC5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCc1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nn1C
InChIInChI=1S/C17H21FN4O4S/c1-10(2)4-5-11-8-13(19-21(11)3)12-6-7-14(23)17(16(12)18)22-9-15(24)20-27(22,25)26/h6-8,10,23H,4-5,9H2,1-3H3,(H,20,24)
InChIKeyDTALHDQCBYKHLV-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.70
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168901073) has the molecular formula C17H21FN4O4S and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168901073
Molecular FormulaC17H21FN4O4S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCc1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nn1C
InChIInChI=1S/C17H21FN4O4S/c1-10(2)4-5-11-8-13(19-21(11)3)12-6-7-14(23)17(16(12)18)22-9-15(24)20-27(22,25)26/h6-8,10,23H,4-5,9H2,1-3H3,(H,20,24)
InChIKeyDTALHDQCBYKHLV-UHFFFAOYSA-N
XLogP1.70
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(1-cyclopentylimidazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900729
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
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
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-(3-methyl-2-oxo-1H-imidazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900958
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901131
5-[3-[3-(3,3-difluoroazetidin-1-yl)-1H-pyrazol-5-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901079
2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]cyclopropane-1-carbonitrile
CID 168900880
N-[6-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-pyridinyl]cyclopropanesulfonamide
CID 168900521
5-[1-fluoro-3-hydroxy-7-[(4R)-4-hydroxypentyl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155484905
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 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) is 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCc1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nn1C.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DTALHDQCBYKHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4S/c1-10(2)4-5-11-8-13(19-21(11)3)12-6-7-14(23)17(16(12)18)22-9-15(24)20-27(22,25)26/h6-8,10,23H,4-5,9H2,1-3H3,(H,20,24).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 396.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168901073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).