5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C15H15F3N4O4S — CID 91592445

IUPAC5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc(-c2cnn(CCCC(F)(F)F)c2)ccc1O
InChIInChI=1S/C15H15F3N4O4S/c16-15(17,18)4-1-5-21-8-11(7-19-21)10-2-3-13(23)12(6-10)22-9-14(24)20-27(22,25)26/h2-3,6-9,20,23-24H,1,4-5H2
InChIKeyFEGYIYBOCXQWNS-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.61
Rot. Bonds5

About 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91592445) has the molecular formula C15H15F3N4O4S and a molecular weight of 404.37 g/mol. Its IUPAC name is 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91592445
Molecular FormulaC15H15F3N4O4S
Molecular Weight404.37 g/mol
Exact Mass404.08
IUPAC Name5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1cc(-c2cnn(CCCC(F)(F)F)c2)ccc1O
InChIInChI=1S/C15H15F3N4O4S/c16-15(17,18)4-1-5-21-8-11(7-19-21)10-2-3-13(23)12(6-10)22-9-14(24)20-27(22,25)26/h2-3,6-9,20,23-24H,1,4-5H2
InChIKeyFEGYIYBOCXQWNS-UHFFFAOYSA-N
XLogP2.61
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 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) is 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1cc(-c2cnn(CCCC(F)(F)F)c2)ccc1O.
What is the InChIKey of 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is FEGYIYBOCXQWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O4S/c16-15(17,18)4-1-5-21-8-11(7-19-21)10-2-3-13(23)12(6-10)22-9-14(24)20-27(22,25)26/h2-3,6-9,20,23-24H,1,4-5H2.
What are the key properties of 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 404.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91592445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).