2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid

C11H17BrN2O3S — CID 105355449

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C11H17BrN2O3S/c1-4-9(11(15)16)18(17)6-8-10(12)7(3)13-14(8)5-2/h9H,4-6H2,1-3H3,(H,15,16)
InChIKeyGJSDERDPMHTEOL-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.09
Rot. Bonds6

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid (PubChem CID 105355449) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
PubChem CID105355449
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C11H17BrN2O3S/c1-4-9(11(15)16)18(17)6-8-10(12)7(3)13-14(8)5-2/h9H,4-6H2,1-3H3,(H,15,16)
InChIKeyGJSDERDPMHTEOL-UHFFFAOYSA-N
XLogP2.09
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid
CID 105355580
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]propan-2-amine
CID 81189891
4-amino-2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]butanoic acid
CID 104681049
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
CID 116552989
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
CID 116707683
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
4-bromo-1,5-diethyl-3-methylpyrazole;(6S)-3,6-dimethyloctane
CID 142228574
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
CID 79431391
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
CID 116593988

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid (CID 105355449) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)Cc1c(Br)c(C)nn1CC.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid?
The InChIKey is GJSDERDPMHTEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-4-9(11(15)16)18(17)6-8-10(12)7(3)13-14(8)5-2/h9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid has a molecular weight of 337.24 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 105355449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).