5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C19H21FN4O5S — CID 168900408

About 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900408) has the molecular formula C19H21FN4O5S and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 168900408
• Molecular Formula: C19H21FN4O5S
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.12
• IUPAC Name: 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(O)ccc(-c3cnn(CC4CC5CCC(C4)O5)c3)c2F)S(=O)(=O)N1
• InChI: InChI=1S/C19H21FN4O5S/c20-18-15(3-4-16(25)19(18)24-10-17(26)22-30(24,27)28)12-7-21-23(9-12)8-11-5-13-1-2-14(6-11)29-13/h3-4,7,9,11,13-14,25H,1-2,5-6,8,10H2,(H,22,26)
• InChIKey: AIZILUBUDOMJQD-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900408) is 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cnn(CC4CC5CCC(C4)O5)c3)c2F)S(=O)(=O)N1.

What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is AIZILUBUDOMJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S/c20-18-15(3-4-16(25)19(18)24-10-17(26)22-30(24,27)28)12-7-21-23(9-12)8-11-5-13-1-2-14(6-11)29-13/h3-4,7,9,11,13-14,25H,1-2,5-6,8,10H2,(H,22,26).

What are the key properties of 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 436.47 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).