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

C14H12F3N5O4S — CID 168901079

About 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

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 (PubChem CID 168901079) has the molecular formula C14H12F3N5O4S and a molecular weight of 403.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168901079
• Molecular Formula: C14H12F3N5O4S
• Molecular Weight: 403.34 g/mol
• Exact Mass: 403.06
• IUPAC Name: 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
• SMILES: O=C1CN(c2c(O)ccc(-c3cc(N4CC(F)(F)C4)n[nH]3)c2F)S(=O)(=O)N1
• InChI: InChI=1S/C14H12F3N5O4S/c15-12-7(8-3-10(19-18-8)21-5-14(16,17)6-21)1-2-9(23)13(12)22-4-11(24)20-27(22,25)26/h1-3,23H,4-6H2,(H,18,19)(H,20,24)
• InChIKey: QCZBEWBMFNYSRG-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 118.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.34
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1CN(c2c(O)ccc(-c3cc(N4CC(F)(F)C4)n[nH]3)c2F)S(=O)(=O)N1.

What is the InChIKey of 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?

The InChIKey is QCZBEWBMFNYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O4S/c15-12-7(8-3-10(19-18-8)21-5-14(16,17)6-21)1-2-9(23)13(12)22-4-11(24)20-27(22,25)26/h1-3,23H,4-6H2,(H,18,19)(H,20,24).

What are the key properties of 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?

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 has a molecular weight of 403.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168901079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).