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

C14H13F3N4O4S — CID 168900394

IUPAC5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(CCC(F)F)c3)c2F)S(=O)(=O)N1
InChIInChI=1S/C14H13F3N4O4S/c15-11(16)3-4-20-6-8(5-18-20)9-1-2-10(22)14(13(9)17)21-7-12(23)19-26(21,24)25/h1-2,5-6,11,22H,3-4,7H2,(H,19,23)
InChIKeyUDDUAAKTHTVCMY-UHFFFAOYSA-N
MW390.34 g/mol
LogP1.23
Rot. Bonds5

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

5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900394) has the molecular formula C14H13F3N4O4S and a molecular weight of 390.34 g/mol. Its IUPAC name is 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900394
Molecular FormulaC14H13F3N4O4S
Molecular Weight390.34 g/mol
Exact Mass390.06
IUPAC Name5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cnn(CCC(F)F)c3)c2F)S(=O)(=O)N1
InChIInChI=1S/C14H13F3N4O4S/c15-11(16)3-4-20-6-8(5-18-20)9-1-2-10(22)14(13(9)17)21-7-12(23)19-26(21,24)25/h1-2,5-6,11,22H,3-4,7H2,(H,19,23)
InChIKeyUDDUAAKTHTVCMY-UHFFFAOYSA-N
XLogP1.23
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900394) is 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cnn(CCC(F)F)c3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is UDDUAAKTHTVCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4S/c15-11(16)3-4-20-6-8(5-18-20)9-1-2-10(22)14(13(9)17)21-7-12(23)19-26(21,24)25/h1-2,5-6,11,22H,3-4,7H2,(H,19,23).
What are the key properties of 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 390.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(3,3-difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).