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

C14H12F4N4O4S — CID 168900404

IUPAC5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cc(CCC(F)(F)F)[nH]n3)c2F)S(=O)(=O)N1
InChIInChI=1S/C14H12F4N4O4S/c15-12-8(9-5-7(19-20-9)3-4-14(16,17)18)1-2-10(23)13(12)22-6-11(24)21-27(22,25)26/h1-2,5,23H,3-4,6H2,(H,19,20)(H,21,24)
InChIKeyALSGPFMLLDFHPM-UHFFFAOYSA-N
MW408.33 g/mol
LogP1.60
Rot. Bonds4

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

5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900404) has the molecular formula C14H12F4N4O4S and a molecular weight of 408.33 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900404
Molecular FormulaC14H12F4N4O4S
Molecular Weight408.33 g/mol
Exact Mass408.05
IUPAC Name5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cc(CCC(F)(F)F)[nH]n3)c2F)S(=O)(=O)N1
InChIInChI=1S/C14H12F4N4O4S/c15-12-8(9-5-7(19-20-9)3-4-14(16,17)18)1-2-10(23)13(12)22-6-11(24)21-27(22,25)26/h1-2,5,23H,3-4,6H2,(H,19,20)(H,21,24)
InChIKeyALSGPFMLLDFHPM-UHFFFAOYSA-N
XLogP1.60
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900404) is 5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-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-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cc(CCC(F)(F)F)[nH]n3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ALSGPFMLLDFHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4O4S/c15-12-8(9-5-7(19-20-9)3-4-14(16,17)18)1-2-10(23)13(12)22-6-11(24)21-27(22,25)26/h1-2,5,23H,3-4,6H2,(H,19,20)(H,21,24).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 408.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).