(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone

C17H18N2O3S — CID 171948693

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccn2)cc1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C17H18N2O3S/c20-17(13-10-15-6-7-16(11-13)23(15,21)22)12-2-4-14(5-3-12)19-9-1-8-18-19/h1-5,8-9,13,15-16H,6-7,10-11H2
InChIKeyNDAYIQMJZBYUGC-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.41
Rot. Bonds3

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone (PubChem CID 171948693) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone
PubChem CID171948693
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccn2)cc1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C17H18N2O3S/c20-17(13-10-15-6-7-16(11-13)23(15,21)22)12-2-4-14(5-3-12)19-9-1-8-18-19/h1-5,8-9,13,15-16H,6-7,10-11H2
InChIKeyNDAYIQMJZBYUGC-UHFFFAOYSA-N
XLogP2.41
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyridin-6-ylmethanone
CID 171945794
4-pyrazol-1-ylbenzoate
CID 5158283
(3-hydroxyazetidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone
CID 55176659
[2-(hydroxymethyl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 43421347
5-[4-(4-pyrazol-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 123513226
[2-(aminomethyl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 119467259
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 171937559
(2R)-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78920096
1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63005917
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone
CID 171941871

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone (CID 171948693) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone is O=C(c1ccc(-n2cccn2)cc1)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone?
The InChIKey is NDAYIQMJZBYUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(13-10-15-6-7-16(11-13)23(15,21)22)12-2-4-14(5-3-12)19-9-1-8-18-19/h1-5,8-9,13,15-16H,6-7,10-11H2.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone has a molecular weight of 330.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 171948693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).