1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one

C11H17N3O3S — CID 72847493

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCS(=O)(=O)CC1)n1cccn1
InChIInChI=1S/C11H17N3O3S/c1-2-10(14-5-3-4-12-14)11(15)13-6-8-18(16,17)9-7-13/h3-5,10H,2,6-9H2,1H3
InChIKeyCQKIOFDPEGMOOC-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.09
Rot. Bonds3

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one (PubChem CID 72847493) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one
PubChem CID72847493
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCS(=O)(=O)CC1)n1cccn1
InChIInChI=1S/C11H17N3O3S/c1-2-10(14-5-3-4-12-14)11(15)13-6-8-18(16,17)9-7-13/h3-5,10H,2,6-9H2,1H3
InChIKeyCQKIOFDPEGMOOC-UHFFFAOYSA-N
XLogP0.09
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methylsulfonylpiperazin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 45802473
3-Pyrazol-1-yl-1-thiomorpholin-4-ylpropan-1-one
CID 45828386
1-[3-(methylthio)propanoyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 70739422
N-[1-(methylsulfonyl)-4-piperidinyl]-2-(1H-pyrazol-1-yl)butanamide
CID 72847015
1-[2-(1H-pyrazol-1-yl)butanoyl]-4-(1-pyrrolidinylsulfonyl)piperazine
CID 72848912
2-Methylsulfanyl-1-(4-pyrazol-1-ylpiperidin-1-yl)butan-1-one
CID 84591246
1-(4-(cyclopropylsulfonyl)piperazin-1-yl)-2-(1H-pyrazol-1-yl)ethanone
CID 49669700
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrazol-1-ylpropanamide
CID 45815303
2-(Oxolan-2-ylmethylsulfonyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)ethanone
CID 53564750
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 129446573
1-[4-(2-Methylsulfonylethyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 110281114
4,4,4-Trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one
CID 126820023

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one (CID 72847493) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one is CCC(C(=O)N1CCS(=O)(=O)CC1)n1cccn1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one?
The InChIKey is CQKIOFDPEGMOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-10(14-5-3-4-12-14)11(15)13-6-8-18(16,17)9-7-13/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one has a molecular weight of 271.34 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 72847493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).