5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione

C13H9F2N3O2S — CID 24954521

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione
SMILESO=c1cc2[nH]c(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C13H9F2N3O2S/c14-8-2-1-3-9(13(8)15)21-6-7-4-12(20)18-10(16-7)5-11(19)17-18/h1-5,16H,6H2,(H,17,19)
InChIKeyZQXXYVZALXYFNJ-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.89
Rot. Bonds3

About 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione

5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione (PubChem CID 24954521) has the molecular formula C13H9F2N3O2S and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione
PubChem CID24954521
Molecular FormulaC13H9F2N3O2S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione
SMILESO=c1cc2[nH]c(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C13H9F2N3O2S/c14-8-2-1-3-9(13(8)15)21-6-7-4-12(20)18-10(16-7)5-11(19)17-18/h1-5,16H,6H2,(H,17,19)
InChIKeyZQXXYVZALXYFNJ-UHFFFAOYSA-N
XLogP1.89
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione 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-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione (CID 24954521) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione is O=c1cc2[nH]c(CSc3cccc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione?
The InChIKey is ZQXXYVZALXYFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3O2S/c14-8-2-1-3-9(13(8)15)21-6-7-4-12(20)18-10(16-7)5-11(19)17-18/h1-5,16H,6H2,(H,17,19).
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione?
5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione has a molecular weight of 309.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)sulfanylmethyl]-1,4-dihydropyrazolo[1,5-a]pyrimidine-2,7-dione is sourced from PubChem (CID 24954521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).