5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione

C15H13F3N6O7S2 — CID 69187677

IUPAC5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
SMILESO=C1CN(c2ccc(Cn3ccc(C(F)(F)F)n3)cc2O)S(=O)(=O)N1.O=C1NS(=O)NC1=O
InChIInChI=1S/C13H11F3N4O4S.C2H2N2O3S/c14-13(15,16)11-3-4-19(17-11)6-8-1-2-9(10(21)5-8)20-7-12(22)18-25(20,23)24;5-1-2(6)4-8(7)3-1/h1-5,21H,6-7H2,(H,18,22);(H,3,5)(H,4,6)
InChIKeyBIQURNGWXQKQAW-UHFFFAOYSA-N
MW510.43 g/mol
LogP-1.35
Rot. Bonds3

About 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione

5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione (PubChem CID 69187677) has the molecular formula C15H13F3N6O7S2 and a molecular weight of 510.43 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione.

Molecular Properties

Compound Name5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
PubChem CID69187677
Molecular FormulaC15H13F3N6O7S2
Molecular Weight510.43 g/mol
Exact Mass510.02
IUPAC Name5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
SMILESO=C1CN(c2ccc(Cn3ccc(C(F)(F)F)n3)cc2O)S(=O)(=O)N1.O=C1NS(=O)NC1=O
InChIInChI=1S/C13H11F3N4O4S.C2H2N2O3S/c14-13(15,16)11-3-4-19(17-11)6-8-1-2-9(10(21)5-8)20-7-12(22)18-25(20,23)24;5-1-2(6)4-8(7)3-1/h1-5,21H,6-7H2,(H,18,22);(H,3,5)(H,4,6)
InChIKeyBIQURNGWXQKQAW-UHFFFAOYSA-N
XLogP-1.35
TPSA179.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.43
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione?
The IUPAC name of 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione (CID 69187677) is 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione.
What is the SMILES notation for 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione?
The canonical SMILES for 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione is O=C1CN(c2ccc(Cn3ccc(C(F)(F)F)n3)cc2O)S(=O)(=O)N1.O=C1NS(=O)NC1=O.
What is the InChIKey of 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione?
The InChIKey is BIQURNGWXQKQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4S.C2H2N2O3S/c14-13(15,16)11-3-4-19(17-11)6-8-1-2-9(10(21)5-8)20-7-12(22)18-25(20,23)24;5-1-2(6)4-8(7)3-1/h1-5,21H,6-7H2,(H,18,22);(H,3,5)(H,4,6).
What are the key properties of 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione?
5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione has a molecular weight of 510.43 g/mol, XLogP of -1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione is sourced from PubChem (CID 69187677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).