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

C11H18N2O3S — CID 105355580

IUPAC2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cc(C)nn1CC
InChIInChI=1S/C11H18N2O3S/c1-4-10(11(14)15)17(16)7-9-6-8(3)12-13(9)5-2/h6,10H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyNJQYBOOYTNJCBU-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.32
Rot. Bonds6

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

2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid (PubChem CID 105355580) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid
PubChem CID105355580
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1cc(C)nn1CC
InChIInChI=1S/C11H18N2O3S/c1-4-10(11(14)15)17(16)7-9-6-8(3)12-13(9)5-2/h6,10H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyNJQYBOOYTNJCBU-UHFFFAOYSA-N
XLogP1.32
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 105355449
2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-2,3-dimethylbutanoic acid
CID 83149292
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115779721
2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]acetic acid
CID 25248551
4-amino-1-(2-ethyl-5-methylpyrazol-3-yl)-3-methyl-4-phenylbutan-2-one
CID 116599023
2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
CID 105355407
2-(aminomethyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487287
1-(2-ethyl-5-methylpyrazol-3-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554959
3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methylbutanoic acid
CID 113415859
1-(2-ethyl-5-methylpyrazol-3-yl)hexan-2-one
CID 79405118
3-amino-1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbutan-2-one
CID 116560245

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid (CID 105355580) is 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)Cc1cc(C)nn1CC.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid?
The InChIKey is NJQYBOOYTNJCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-4-10(11(14)15)17(16)7-9-6-8(3)12-13(9)5-2/h6,10H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid?
2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid has a molecular weight of 258.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 105355580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).