(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

C16H19N3O2S — CID 171941723

IUPAC(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1cc2ncc(C(=O)C3CC4CCCC(C3)S4=O)cn2n1
InChIInChI=1S/C16H19N3O2S/c1-10-5-15-17-8-12(9-19(15)18-10)16(20)11-6-13-3-2-4-14(7-11)22(13)21/h5,8-9,11,13-14H,2-4,6-7H2,1H3
InChIKeyCROBBKZPSYLHOP-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.30
Rot. Bonds2

About (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone

(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171941723) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171941723
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCc1cc2ncc(C(=O)C3CC4CCCC(C3)S4=O)cn2n1
InChIInChI=1S/C16H19N3O2S/c1-10-5-15-17-8-12(9-19(15)18-10)16(20)11-6-13-3-2-4-14(7-11)22(13)21/h5,8-9,11,13-14H,2-4,6-7H2,1H3
InChIKeyCROBBKZPSYLHOP-UHFFFAOYSA-N
XLogP2.30
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Cyclohexyl-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
CID 142613046
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941707
(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
9-Azabicyclo[3.3.1]nonan-3-yl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941716
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 171941717
Tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941719
(2-Methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941722
(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(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945576
Imidazo[1,2-b]pyridazin-3-yl-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945577

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171941723) is (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is Cc1cc2ncc(C(=O)C3CC4CCCC(C3)S4=O)cn2n1.
What is the InChIKey of (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is CROBBKZPSYLHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-5-15-17-8-12(9-19(15)18-10)16(20)11-6-13-3-2-4-14(7-11)22(13)21/h5,8-9,11,13-14H,2-4,6-7H2,1H3.
What are the key properties of (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone?
(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 317.41 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171941723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).