4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one

C11H15BrN2OS — CID 83195427

IUPAC4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one
SMILESCCc1nn(C)c(CC2CSCC2=O)c1Br
InChIInChI=1S/C11H15BrN2OS/c1-3-8-11(12)9(14(2)13-8)4-7-5-16-6-10(7)15/h7H,3-6H2,1-2H3
InChIKeyOMSQNQSXAKZSAV-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.22
Rot. Bonds3

About 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one

4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one (PubChem CID 83195427) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one
PubChem CID83195427
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one
SMILESCCc1nn(C)c(CC2CSCC2=O)c1Br
InChIInChI=1S/C11H15BrN2OS/c1-3-8-11(12)9(14(2)13-8)4-7-5-16-6-10(7)15/h7H,3-6H2,1-2H3
InChIKeyOMSQNQSXAKZSAV-UHFFFAOYSA-N
XLogP2.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-[(4-bromothiolan-3-yl)methyl]-3-ethyl-1-methylpyrazole
CID 83190191
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
CID 114500385
4-[(2-methyltriazol-4-yl)methyl]thiolan-3-one
CID 130591892
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]azepane
CID 83262137
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethanamine
CID 79972319
4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
CID 66058486
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one
CID 114451628
[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-ethylcyclohexyl]methanamine
CID 81012327
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylcyclopentan-1-amine
CID 114545716
4-bromo-5-[(3-bromo-1-methylcyclopentyl)methyl]-3-ethyl-1-methylpyrazole
CID 116540741

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one?
The IUPAC name of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one (CID 83195427) is 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one is CCc1nn(C)c(CC2CSCC2=O)c1Br.
What is the InChIKey of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one?
The InChIKey is OMSQNQSXAKZSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-3-8-11(12)9(14(2)13-8)4-7-5-16-6-10(7)15/h7H,3-6H2,1-2H3.
What are the key properties of 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one?
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one has a molecular weight of 303.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]thiolan-3-one is sourced from PubChem (CID 83195427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).