2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid

C8H12N2O4S — CID 103002757

IUPAC2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
SMILESCn1cc(CCS(=O)(=O)CC(=O)O)cn1
InChIInChI=1S/C8H12N2O4S/c1-10-5-7(4-9-10)2-3-15(13,14)6-8(11)12/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyFIYHCDUGXIXEQI-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.54
Rot. Bonds5

About 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid

2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid (PubChem CID 103002757) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
PubChem CID103002757
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
SMILESCn1cc(CCS(=O)(=O)CC(=O)O)cn1
InChIInChI=1S/C8H12N2O4S/c1-10-5-7(4-9-10)2-3-15(13,14)6-8(11)12/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyFIYHCDUGXIXEQI-UHFFFAOYSA-N
XLogP-0.54
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-benzylsulfonylethyl)-1-methylpyrazole
CID 126828701
(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
CID 107774880
4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103013722
4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
CID 126828702
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
N-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 47298388
3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid
CID 66115922
4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]butane-1-sulfonamide
CID 114135274
2-[2-(1-methylpyrazol-4-yl)ethyl]cyclobutane-1-carboxylic acid
CID 103019561
2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]acetic acid
CID 56703387
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid (CID 103002757) is 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid is Cn1cc(CCS(=O)(=O)CC(=O)O)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid?
The InChIKey is FIYHCDUGXIXEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-10-5-7(4-9-10)2-3-15(13,14)6-8(11)12/h4-5H,2-3,6H2,1H3,(H,11,12).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid?
2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid has a molecular weight of 232.26 g/mol, XLogP of -0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid is sourced from PubChem (CID 103002757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).