2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C11H18N2O4S — CID 61294812

IUPAC2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCS(=O)(=O)CCn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C11H18N2O4S/c1-4-18(16,17)6-5-13-9(3)10(7-11(14)15)8(2)12-13/h4-7H2,1-3H3,(H,14,15)
InChIKeyMOJRGUWGZFAPKZ-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.56
Rot. Bonds6

About 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 61294812) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID61294812
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCS(=O)(=O)CCn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C11H18N2O4S/c1-4-18(16,17)6-5-13-9(3)10(7-11(14)15)8(2)12-13/h4-7H2,1-3H3,(H,14,15)
InChIKeyMOJRGUWGZFAPKZ-UHFFFAOYSA-N
XLogP0.56
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
CID 106726393
2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
2-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294445
2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 54956296
2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294442
N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79225448
2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294277
2-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]acetic acid
CID 62386249
1-[1-(3-ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 65097691
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720925
ethyl 2-(3,5-dimethyl-1-propylpyrazol-4-yl)acetate
CID 61381131

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 61294812) is 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid is CCS(=O)(=O)CCn1nc(C)c(CC(=O)O)c1C.
What is the InChIKey of 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is MOJRGUWGZFAPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-4-18(16,17)6-5-13-9(3)10(7-11(14)15)8(2)12-13/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 274.34 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 61294812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).