3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile

C15H14FN5O4S — CID 168900387

IUPAC3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile
SMILESCn1nc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cc1CCC#N
InChIInChI=1S/C15H14FN5O4S/c1-20-9(3-2-6-17)7-11(18-20)10-4-5-12(22)15(14(10)16)21-8-13(23)19-26(21,24)25/h4-5,7,22H,2-3,8H2,1H3,(H,19,23)
InChIKeyKCRKOPPEAKYVGH-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.57
Rot. Bonds4

About 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile

3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile (PubChem CID 168900387) has the molecular formula C15H14FN5O4S and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile
PubChem CID168900387
Molecular FormulaC15H14FN5O4S
Molecular Weight379.37 g/mol
Exact Mass379.08
IUPAC Name3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile
SMILESCn1nc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cc1CCC#N
InChIInChI=1S/C15H14FN5O4S/c1-20-9(3-2-6-17)7-11(18-20)10-4-5-12(22)15(14(10)16)21-8-13(23)19-26(21,24)25/h4-5,7,22H,2-3,8H2,1H3,(H,19,23)
InChIKeyKCRKOPPEAKYVGH-UHFFFAOYSA-N
XLogP0.57
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-Fluoro-6-hydroxy-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176332049
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-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-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 57777383
5-[2-[2-(1-ethyl-3,5-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 155103151
5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile
CID 155103258
5-[2-[2-[1-(2,2-difluoroethyl)-3,5-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 155103259
5-[8-fluoro-6-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103325
5-[8-fluoro-6-hydroxy-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103450
5-[2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103456

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile?
The IUPAC name of 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile (CID 168900387) is 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile is Cn1nc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)cc1CCC#N.
What is the InChIKey of 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile?
The InChIKey is KCRKOPPEAKYVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O4S/c1-20-9(3-2-6-17)7-11(18-20)10-4-5-12(22)15(14(10)16)21-8-13(23)19-26(21,24)25/h4-5,7,22H,2-3,8H2,1H3,(H,19,23).
What are the key properties of 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile?
3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile has a molecular weight of 379.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile is sourced from PubChem (CID 168900387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).