2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C11H16BrN3O3S — CID 79886079

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCn1nc(C)c(Br)c1CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H16BrN3O3S/c1-5-14-8(9(12)7(2)13-14)6-15-10(16)11(3,4)19(15,17)18/h5-6H2,1-4H3
InChIKeyRYGFPFCEUXMUBB-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.42
Rot. Bonds3

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886079) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886079
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCn1nc(C)c(Br)c1CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C11H16BrN3O3S/c1-5-14-8(9(12)7(2)13-14)6-15-10(16)11(3,4)19(15,17)18/h5-6H2,1-4H3
InChIKeyRYGFPFCEUXMUBB-UHFFFAOYSA-N
XLogP1.42
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one with MolForge

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Related Compounds

4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,4-thiazepane 1,1-dioxide
CID 114083665
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-propylpiperazine-2,5-dione
CID 79936252
4-bromo-5-[(3,5-dibromopyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole
CID 114692746
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-dimethyloxan-4-amine
CID 83033497
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218474
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310041
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoroindole
CID 82792004
5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211634
[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]imidazol-4-yl]methanamine
CID 106718188

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886079) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCn1nc(C)c(Br)c1CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is RYGFPFCEUXMUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-5-14-8(9(12)7(2)13-14)6-15-10(16)11(3,4)19(15,17)18/h5-6H2,1-4H3.
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 350.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).