5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C17H14FN5O3S — CID 168900441

IUPAC5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(Cc4ccncc4)c3)c2F)S(=O)N1
InChIInChI=1S/C17H14FN5O3S/c18-16-13(1-2-14(24)17(16)23-10-15(25)21-27(23)26)12-7-20-22(9-12)8-11-3-5-19-6-4-11/h1-7,9,24H,8,10H2,(H,21,25)
InChIKeyKSTMYMGZMHFXIF-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.35
Rot. Bonds4

About 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900441) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900441
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Name5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(Cc4ccncc4)c3)c2F)S(=O)N1
InChIInChI=1S/C17H14FN5O3S/c18-16-13(1-2-14(24)17(16)23-10-15(25)21-27(23)26)12-7-20-22(9-12)8-11-3-5-19-6-4-11/h1-7,9,24H,8,10H2,(H,21,25)
InChIKeyKSTMYMGZMHFXIF-UHFFFAOYSA-N
XLogP1.35
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900441) is 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cnn(Cc4ccncc4)c3)c2F)S(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KSTMYMGZMHFXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c18-16-13(1-2-14(24)17(16)23-10-15(25)21-27(23)26)12-7-20-22(9-12)8-11-3-5-19-6-4-11/h1-7,9,24H,8,10H2,(H,21,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 387.40 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).