(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone

C14H15N3O3S — CID 171945594

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone
SMILESO=C(c1cnc2ccnn2c1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H15N3O3S/c18-14(10-7-15-13-3-4-16-17(13)8-10)9-5-11-1-2-12(6-9)21(11,19)20/h3-4,7-9,11-12H,1-2,5-6H2
InChIKeyWEDMNSVYSBIVCC-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.27
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone (PubChem CID 171945594) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone
PubChem CID171945594
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone
SMILESO=C(c1cnc2ccnn2c1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H15N3O3S/c18-14(10-7-15-13-3-4-16-17(13)8-10)9-5-11-1-2-12(6-9)21(11,19)20/h3-4,7-9,11-12H,1-2,5-6H2
InChIKeyWEDMNSVYSBIVCC-UHFFFAOYSA-N
XLogP1.27
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-Butyl-1-pyrazolo[1,5-a]pyrimidin-3-ylhexan-1-one
CID 154612475
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941713
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941714
(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941715
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941722
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941723
(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941724
Imidazo[1,2-b]pyridazin-3-yl-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171945568
(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 171945569
8-Azabicyclo[3.2.1]octan-3-yl(pyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171945585
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone
CID 171945586
8-Oxabicyclo[3.2.1]octan-3-yl(pyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171945591

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone (CID 171945594) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone is O=C(c1cnc2ccnn2c1)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone?
The InChIKey is WEDMNSVYSBIVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-14(10-7-15-13-3-4-16-17(13)8-10)9-5-11-1-2-12(6-9)21(11,19)20/h3-4,7-9,11-12H,1-2,5-6H2.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone has a molecular weight of 305.36 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone is sourced from PubChem (CID 171945594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).