5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H21FN4O4S — CID 158858296

IUPAC5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(CCCn2cccn2)CC3)S(=O)(=O)N1
InChIInChI=1S/C18H21FN4O4S/c19-17-14-9-12(3-1-7-22-8-2-6-20-22)4-5-13(14)10-15(24)18(17)23-11-16(25)21-28(23,26)27/h2,6,8,10,12,24H,1,3-5,7,9,11H2,(H,21,25)
InChIKeyJAIMBFDRPILZCT-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.49
Rot. Bonds5

About 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 158858296) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID158858296
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(CCCn2cccn2)CC3)S(=O)(=O)N1
InChIInChI=1S/C18H21FN4O4S/c19-17-14-9-12(3-1-7-22-8-2-6-20-22)4-5-13(14)10-15(24)18(17)23-11-16(25)21-28(23,26)27/h2,6,8,10,12,24H,1,3-5,7,9,11H2,(H,21,25)
InChIKeyJAIMBFDRPILZCT-UHFFFAOYSA-N
XLogP1.49
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 158858296) is 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CC(CCCn2cccn2)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JAIMBFDRPILZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c19-17-14-9-12(3-1-7-22-8-2-6-20-22)4-5-13(14)10-15(24)18(17)23-11-16(25)21-28(23,26)27/h2,6,8,10,12,24H,1,3-5,7,9,11H2,(H,21,25).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 408.46 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 158858296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).