2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid

C8H12N2O4S — CID 25248548

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid
SMILESCc1cc(CS(=O)(=O)CC(=O)O)n(C)n1
InChIInChI=1S/C8H12N2O4S/c1-6-3-7(10(2)9-6)4-15(13,14)5-8(11)12/h3H,4-5H2,1-2H3,(H,11,12)
InChIKeyQKYPDFQSTDCAET-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.27
Rot. Bonds4

About 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid

2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid (PubChem CID 25248548) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid
PubChem CID25248548
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid
SMILESCc1cc(CS(=O)(=O)CC(=O)O)n(C)n1
InChIInChI=1S/C8H12N2O4S/c1-6-3-7(10(2)9-6)4-15(13,14)5-8(11)12/h3H,4-5H2,1-2H3,(H,11,12)
InChIKeyQKYPDFQSTDCAET-UHFFFAOYSA-N
XLogP-0.27
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-(3,5-Dimethyl-1-pyrazolyl)ethylthio)acetic acid
CID 3127258
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1lambda6-thiolane-1,1-dione
CID 2867622
2-[[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]acetic acid
CID 19620732
3-[[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]methylsulfanyl]propanoic acid
CID 19620733
2-(((1-Ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)thio)acetic acid
CID 25248535
3-(((1-Ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methyl)thio)propanoic acid
CID 25248542
2-({[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl}sulfonyl)acetic acid
CID 25248549
3-({[1-Ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl}sulfonyl)propanoic acid
CID 25248556
5-(But-2-enylsulfonylmethyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 154771083
5-[[(E)-but-2-enyl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole
CID 167823655
Ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethylsulfanyl]acetate
CID 11243587
S-[(5-ethyl-1-methylpyrazol-3-yl)methyl] ethanethioate
CID 163412846

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid (CID 25248548) is 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid is Cc1cc(CS(=O)(=O)CC(=O)O)n(C)n1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid?
The InChIKey is QKYPDFQSTDCAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-6-3-7(10(2)9-6)4-15(13,14)5-8(11)12/h3H,4-5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid?
2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid has a molecular weight of 232.26 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]acetic acid is sourced from PubChem (CID 25248548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).