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

C18H21FN4O4S — CID 168901078

IUPAC5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(C4CCCCCC4)c3)c2F)S(=O)(=O)N1
InChIInChI=1S/C18H21FN4O4S/c19-17-14(12-9-20-22(10-12)13-5-3-1-2-4-6-13)7-8-15(24)18(17)23-11-16(25)21-28(23,26)27/h7-10,13,24H,1-6,11H2,(H,21,25)
InChIKeyYKSUTXRMQHDTKQ-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.47
Rot. Bonds3

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

5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168901078) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168901078
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(C4CCCCCC4)c3)c2F)S(=O)(=O)N1
InChIInChI=1S/C18H21FN4O4S/c19-17-14(12-9-20-22(10-12)13-5-3-1-2-4-6-13)7-8-15(24)18(17)23-11-16(25)21-28(23,26)27/h7-10,13,24H,1-6,11H2,(H,21,25)
InChIKeyYKSUTXRMQHDTKQ-UHFFFAOYSA-N
XLogP2.47
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168901078) is 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cnn(C4CCCCCC4)c3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YKSUTXRMQHDTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c19-17-14(12-9-20-22(10-12)13-5-3-1-2-4-6-13)7-8-15(24)18(17)23-11-16(25)21-28(23,26)27/h7-10,13,24H,1-6,11H2,(H,21,25).
What are the key properties of 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 408.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168901078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).