5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H20F3N5O4S — CID 155103347

IUPAC5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1n[nH]c(C)c1CCN1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)C(F)(F)C1
InChIInChI=1S/C18H20F3N5O4S/c1-9-11(10(2)23-22-9)3-4-25-6-12-13(18(20,21)8-25)5-14(27)17(16(12)19)26-7-15(28)24-31(26,29)30/h5,27H,3-4,6-8H2,1-2H3,(H,22,23)(H,24,28)
InChIKeyCYOGIFAERYQNKQ-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.20
Rot. Bonds4

About 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103347) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103347
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC Name5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1n[nH]c(C)c1CCN1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)C(F)(F)C1
InChIInChI=1S/C18H20F3N5O4S/c1-9-11(10(2)23-22-9)3-4-25-6-12-13(18(20,21)8-25)5-14(27)17(16(12)19)26-7-15(28)24-31(26,29)30/h5,27H,3-4,6-8H2,1-2H3,(H,22,23)(H,24,28)
InChIKeyCYOGIFAERYQNKQ-UHFFFAOYSA-N
XLogP1.20
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

US20250257059, Example 53
CID 169241999
US20250257059, Example 42
CID 169242128
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
5-[8-fluoro-6-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103057
5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103082
5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103151
8-fluoro-6-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155103172
N-[(1,5-dimethylpyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155103180
5-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103243
5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103244
5-[4-[[8-fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3,5-dimethylpyrazol-1-yl]-2,2-dimethylpentanenitrile
CID 155103258
5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103259

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103347) is 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1n[nH]c(C)c1CCN1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)C(F)(F)C1.
What is the InChIKey of 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is CYOGIFAERYQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O4S/c1-9-11(10(2)23-22-9)3-4-25-6-12-13(18(20,21)8-25)5-14(27)17(16(12)19)26-7-15(28)24-31(26,29)30/h5,27H,3-4,6-8H2,1-2H3,(H,22,23)(H,24,28).
What are the key properties of 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 459.45 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,4,8-trifluoro-6-hydroxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).