5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C21H27FN4O3S — CID 168900599

IUPAC5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCCCC(CCC1CC1)Cn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1
InChIInChI=1S/C21H27FN4O3S/c1-2-3-15(7-6-14-4-5-14)11-25-12-16(10-23-25)17-8-9-18(27)21(20(17)22)26-13-19(28)24-30(26)29/h8-10,12,14-15,27H,2-7,11,13H2,1H3,(H,24,28)
InChIKeyCWJMQPAQQXDXGP-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.52
Rot. Bonds9

About 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900599) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900599
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCCCC(CCC1CC1)Cn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1
InChIInChI=1S/C21H27FN4O3S/c1-2-3-15(7-6-14-4-5-14)11-25-12-16(10-23-25)17-8-9-18(27)21(20(17)22)26-13-19(28)24-30(26)29/h8-10,12,14-15,27H,2-7,11,13H2,1H3,(H,24,28)
InChIKeyCWJMQPAQQXDXGP-UHFFFAOYSA-N
XLogP3.52
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]pyrazole-1-carbaldehyde
CID 168900515
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one;ethane
CID 172608017
5-[3-[5-(2-cyclopropylethyl)-2,5-dihydro-1H-pyrrol-3-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 172608018
5-[2-fluoro-6-hydroxy-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900881
5-[3-(4-aminocyclopenten-1-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168901053
5-[3-(5-amino-1-methylpyrazol-3-yl)-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900699
5-(3-bromo-2-fluoro-6-hydroxyphenyl)-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900722
tert-butyl 4-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-hydroxyphenyl]-2-(3-methylbutyl)-2,5-dihydropyrrole-1-carboxylate
CID 172607977
5-[2-fluoro-6-hydroxy-3-(5-oxo-2H-furan-3-yl)phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900981
5-[2-fluoro-6-hydroxy-3-[1-(8-oxabicyclo[3.2.1]octan-3-ylmethyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900408
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901131
5-[3-(1-cycloheptylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901078

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900599) is 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CCCC(CCC1CC1)Cn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)cn1.
What is the InChIKey of 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CWJMQPAQQXDXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-2-3-15(7-6-14-4-5-14)11-25-12-16(10-23-25)17-8-9-18(27)21(20(17)22)26-13-19(28)24-30(26)29/h8-10,12,14-15,27H,2-7,11,13H2,1H3,(H,24,28).
What are the key properties of 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 434.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[2-(2-cyclopropylethyl)pentyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).