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

C25H23F3N8O8S2 — CID 162027279

IUPAC5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(Cn3ccc(C(F)(F)F)n3)cc2O)S(=O)(=O)N1.O=C1CN(c2ccc(Cn3cccn3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C13H11F3N4O4S.C12H12N4O4S/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;17-11-6-9(7-15-5-1-4-13-15)2-3-10(11)16-8-12(18)14-21(16,19)20/h1-5,21H,6-7H2,(H,18,22);1-6,17H,7-8H2,(H,14,18)
InChIKeyYVNXDBHMMYJDPJ-UHFFFAOYSA-N
MW684.64 g/mol
LogP0.65
Rot. Bonds6

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

5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 162027279) has the molecular formula C25H23F3N8O8S2 and a molecular weight of 684.64 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID162027279
Molecular FormulaC25H23F3N8O8S2
Molecular Weight684.64 g/mol
Exact Mass684.10
IUPAC Name5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2ccc(Cn3ccc(C(F)(F)F)n3)cc2O)S(=O)(=O)N1.O=C1CN(c2ccc(Cn3cccn3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C13H11F3N4O4S.C12H12N4O4S/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;17-11-6-9(7-15-5-1-4-13-15)2-3-10(11)16-8-12(18)14-21(16,19)20/h1-5,21H,6-7H2,(H,18,22);1-6,17H,7-8H2,(H,14,18)
InChIKeyYVNXDBHMMYJDPJ-UHFFFAOYSA-N
XLogP0.65
TPSA209.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.64
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 162027279) is 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2ccc(Cn3ccc(C(F)(F)F)n3)cc2O)S(=O)(=O)N1.O=C1CN(c2ccc(Cn3cccn3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YVNXDBHMMYJDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4S.C12H12N4O4S/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;17-11-6-9(7-15-5-1-4-13-15)2-3-10(11)16-8-12(18)14-21(16,19)20/h1-5,21H,6-7H2,(H,18,22);1-6,17H,7-8H2,(H,14,18).
What are the key properties of 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 684.64 g/mol, XLogP of 0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 162027279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).