(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone

C14H15N3O2S — CID 171945593

IUPAC(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone
SMILESO=C(c1cnc2ccnn2c1)C1CC2CCC(C1)S2=O
InChIInChI=1S/C14H15N3O2S/c18-14(9-5-11-1-2-12(6-9)20(11)19)10-7-15-13-3-4-16-17(13)8-10/h3-4,7-9,11-12H,1-2,5-6H2
InChIKeyJZBWDGKHQAKOMM-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.60
Rot. Bonds2

About (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone (PubChem CID 171945593) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone.

Molecular Properties

Compound Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone
PubChem CID171945593
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone
SMILESO=C(c1cnc2ccnn2c1)C1CC2CCC(C1)S2=O
InChIInChI=1S/C14H15N3O2S/c18-14(9-5-11-1-2-12(6-9)20(11)19)10-7-15-13-3-4-16-17(13)8-10/h3-4,7-9,11-12H,1-2,5-6H2
InChIKeyJZBWDGKHQAKOMM-UHFFFAOYSA-N
XLogP1.60
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone?
The IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone (CID 171945593) is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone.
What is the SMILES notation for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone?
The canonical SMILES for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone is O=C(c1cnc2ccnn2c1)C1CC2CCC(C1)S2=O.
What is the InChIKey of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone?
The InChIKey is JZBWDGKHQAKOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-14(9-5-11-1-2-12(6-9)20(11)19)10-7-15-13-3-4-16-17(13)8-10/h3-4,7-9,11-12H,1-2,5-6H2.
What are the key properties of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone?
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone has a molecular weight of 289.36 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-pyrazolo[1,5-a]pyrimidin-6-ylmethanone is sourced from PubChem (CID 171945593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).