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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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).