2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile

C15H14FN5O4S — CID 168900978

IUPAC2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)n[nH]1
InChIInChI=1S/C15H14FN5O4S/c1-15(2,7-17)11-5-9(18-19-11)8-3-4-10(22)14(13(8)16)21-6-12(23)20-26(21,24)25/h3-5,22H,6H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyJGEOLXRNPOIINE-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.90
Rot. Bonds3

About 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile

2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile (PubChem CID 168900978) has the molecular formula C15H14FN5O4S and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile
PubChem CID168900978
Molecular FormulaC15H14FN5O4S
Molecular Weight379.37 g/mol
Exact Mass379.08
IUPAC Name2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)n[nH]1
InChIInChI=1S/C15H14FN5O4S/c1-15(2,7-17)11-5-9(18-19-11)8-3-4-10(22)14(13(8)16)21-6-12(23)20-26(21,24)25/h3-5,22H,6H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyJGEOLXRNPOIINE-UHFFFAOYSA-N
XLogP0.90
TPSA139.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

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
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901131
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-[3-(2,5-dihydrofuran-3-yl)-1H-pyrazol-5-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900754
5-[2-fluoro-6-hydroxy-3-(4-methylthiophen-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900993
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
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-[1-methyl-5-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901073
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-[[1-(dimethylamino)cyclopropyl]methyl]pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172535027
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-[2-fluoro-6-hydroxy-3-[(5S)-5-(2-methylcyclopropyl)-2,5-dihydro-1H-pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172608168

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile?
The IUPAC name of 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) is 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)n[nH]1.
What is the InChIKey of 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile?
The InChIKey is JGEOLXRNPOIINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O4S/c1-15(2,7-17)11-5-9(18-19-11)8-3-4-10(22)14(13(8)16)21-6-12(23)20-26(21,24)25/h3-5,22H,6H2,1-2H3,(H,18,19)(H,20,23).
What are the key properties of 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile?
2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile has a molecular weight of 379.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1H-pyrazol-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 168900978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).