5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H19FN4O4S — CID 168900409

IUPAC5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(C4CCCCC4)c3)c2F)S(=O)(=O)N1
InChIInChI=1S/C17H19FN4O4S/c18-16-13(11-8-19-21(9-11)12-4-2-1-3-5-12)6-7-14(23)17(16)22-10-15(24)20-27(22,25)26/h6-9,12,23H,1-5,10H2,(H,20,24)
InChIKeyQDKHEGHMFOUHTK-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.08
Rot. Bonds3

About 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900409) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900409
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(C4CCCCC4)c3)c2F)S(=O)(=O)N1
InChIInChI=1S/C17H19FN4O4S/c18-16-13(11-8-19-21(9-11)12-4-2-1-3-5-12)6-7-14(23)17(16)22-10-15(24)20-27(22,25)26/h6-9,12,23H,1-5,10H2,(H,20,24)
InChIKeyQDKHEGHMFOUHTK-UHFFFAOYSA-N
XLogP2.08
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900409) is 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cnn(C4CCCCC4)c3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QDKHEGHMFOUHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c18-16-13(11-8-19-21(9-11)12-4-2-1-3-5-12)6-7-14(23)17(16)22-10-15(24)20-27(22,25)26/h6-9,12,23H,1-5,10H2,(H,20,24).
What are the key properties of 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 394.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).