4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

C11H12N2O4S — CID 23047084

IUPAC4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1C
InChIInChI=1S/C11H12N2O4S/c1-7-8(2)12-13(11(7)14)9-3-5-10(6-4-9)18(15,16)17/h3-6,12H,1-2H3,(H,15,16,17)
InChIKeyBVUMRDLXYLFPAE-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.03
Rot. Bonds2

About 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 23047084) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID23047084
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1C
InChIInChI=1S/C11H12N2O4S/c1-7-8(2)12-13(11(7)14)9-3-5-10(6-4-9)18(15,16)17/h3-6,12H,1-2H3,(H,15,16,17)
InChIKeyBVUMRDLXYLFPAE-UHFFFAOYSA-N
XLogP1.03
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 23047084) is 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1C.
What is the InChIKey of 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is BVUMRDLXYLFPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-7-8(2)12-13(11(7)14)9-3-5-10(6-4-9)18(15,16)17/h3-6,12H,1-2H3,(H,15,16,17).
What are the key properties of 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 268.29 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 23047084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).