4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide

C12H20BrN3O2S — CID 102885984

IUPAC4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCCc1nn(C)c(CN2CCS(=O)(=O)CC2C)c1Br
InChIInChI=1S/C12H20BrN3O2S/c1-4-10-12(13)11(15(3)14-10)7-16-5-6-19(17,18)8-9(16)2/h9H,4-8H2,1-3H3
InChIKeyXWRCZQPMBKJUKX-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.36
Rot. Bonds3

About 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 102885984) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID102885984
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCCc1nn(C)c(CN2CCS(=O)(=O)CC2C)c1Br
InChIInChI=1S/C12H20BrN3O2S/c1-4-10-12(13)11(15(3)14-10)7-16-5-6-19(17,18)8-9(16)2/h9H,4-8H2,1-3H3
InChIKeyXWRCZQPMBKJUKX-UHFFFAOYSA-N
XLogP1.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943682
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine
CID 81209910
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105258943
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
CID 114500385
4-(2-chloroethyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885899
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
3-bromo-8-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 80669499
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 113461629
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104930942
(2R)-1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-methylpiperazine
CID 82761869
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102883139

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide (CID 102885984) is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide is CCc1nn(C)c(CN2CCS(=O)(=O)CC2C)c1Br.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is XWRCZQPMBKJUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-4-10-12(13)11(15(3)14-10)7-16-5-6-19(17,18)8-9(16)2/h9H,4-8H2,1-3H3.
What are the key properties of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 350.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 102885984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).