5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H15FN4O4S — CID 153379938

IUPAC5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1n[nH]c(C)c1-c1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H15FN4O4S/c1-8-15(9(2)20-19-8)11-4-3-10-6-13(23)17(16(18)12(10)5-11)22-7-14(24)21-27(22,25)26/h3-6,23H,7H2,1-2H3,(H,19,20)(H,21,24)
InChIKeyACFKIIAQCUETMQ-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.87
Rot. Bonds2

About 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 153379938) has the molecular formula C17H15FN4O4S and a molecular weight of 390.40 g/mol. Its IUPAC name is 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID153379938
Molecular FormulaC17H15FN4O4S
Molecular Weight390.40 g/mol
Exact Mass390.08
IUPAC Name5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1n[nH]c(C)c1-c1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H15FN4O4S/c1-8-15(9(2)20-19-8)11-4-3-10-6-13(23)17(16(18)12(10)5-11)22-7-14(24)21-27(22,25)26/h3-6,23H,7H2,1-2H3,(H,19,20)(H,21,24)
InChIKeyACFKIIAQCUETMQ-UHFFFAOYSA-N
XLogP1.87
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 153379938) is 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1n[nH]c(C)c1-c1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ACFKIIAQCUETMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S/c1-8-15(9(2)20-19-8)11-4-3-10-6-13(23)17(16(18)12(10)5-11)22-7-14(24)21-27(22,25)26/h3-6,23H,7H2,1-2H3,(H,19,20)(H,21,24).
What are the key properties of 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 390.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 153379938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).