2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid

C13H14N2O6S — CID 23342595

IUPAC2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)O)ccc1-n1[nH]c(C(C)C(=O)O)cc1=O
InChIInChI=1S/C13H14N2O6S/c1-7-5-9(22(19,20)21)3-4-11(7)15-12(16)6-10(14-15)8(2)13(17)18/h3-6,8,14H,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyJBLGYQGBENJGGJ-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.91
Rot. Bonds4

About 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid

2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid (PubChem CID 23342595) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
PubChem CID23342595
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)O)ccc1-n1[nH]c(C(C)C(=O)O)cc1=O
InChIInChI=1S/C13H14N2O6S/c1-7-5-9(22(19,20)21)3-4-11(7)15-12(16)6-10(14-15)8(2)13(17)18/h3-6,8,14H,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyJBLGYQGBENJGGJ-UHFFFAOYSA-N
XLogP0.91
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267
2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 54202674
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
CID 21407676
CID 88791795
CID 88791795
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755175
3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
CID 87154520
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19834435

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid (CID 23342595) is 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid is Cc1cc(S(=O)(=O)O)ccc1-n1[nH]c(C(C)C(=O)O)cc1=O.
What is the InChIKey of 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is JBLGYQGBENJGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-7-5-9(22(19,20)21)3-4-11(7)15-12(16)6-10(14-15)8(2)13(17)18/h3-6,8,14H,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid?
2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 326.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 23342595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).