5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C18H22FN5O3S — CID 168900419

IUPAC5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)C1(Cn2cc(-c3ccc(O)c(N4CC(=O)NS4=O)c3F)cn2)CCC1
InChIInChI=1S/C18H22FN5O3S/c1-22(2)18(6-3-7-18)11-23-9-12(8-20-23)13-4-5-14(25)17(16(13)19)24-10-15(26)21-28(24)27/h4-5,8-9,25H,3,6-7,10-11H2,1-2H3,(H,21,26)
InChIKeyVHZWOWQFLMCFRH-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.39
Rot. Bonds5

About 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900419) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900419
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)C1(Cn2cc(-c3ccc(O)c(N4CC(=O)NS4=O)c3F)cn2)CCC1
InChIInChI=1S/C18H22FN5O3S/c1-22(2)18(6-3-7-18)11-23-9-12(8-20-23)13-4-5-14(25)17(16(13)19)24-10-15(26)21-28(24)27/h4-5,8-9,25H,3,6-7,10-11H2,1-2H3,(H,21,26)
InChIKeyVHZWOWQFLMCFRH-UHFFFAOYSA-N
XLogP1.39
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[7-[1-(Cyclopropylmethyl)pyrazol-4-yl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 153192059
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900824
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900853
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900982
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172535010
5-[2-Hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 17757673
5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91592445
5-[8-fluoro-6-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103057
5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103244
5-[1-Fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103588
5-[2-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103650
5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 155693966

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900419) is 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CN(C)C1(Cn2cc(-c3ccc(O)c(N4CC(=O)NS4=O)c3F)cn2)CCC1.
What is the InChIKey of 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VHZWOWQFLMCFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-22(2)18(6-3-7-18)11-23-9-12(8-20-23)13-4-5-14(25)17(16(13)19)24-10-15(26)21-28(24)27/h4-5,8-9,25H,3,6-7,10-11H2,1-2H3,(H,21,26).
What are the key properties of 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 407.47 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[[1-(dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).