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

C11H12N2O4S — CID 4280104

IUPAC3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2C)[nH]1
InChIInChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-6,12H,1-2H3,(H,15,16,17)
InChIKeyQGOYCSUFHXJFCI-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.03
Rot. Bonds2

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

3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 4280104) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID4280104
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2C)[nH]1
InChIInChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-6,12H,1-2H3,(H,15,16,17)
InChIKeyQGOYCSUFHXJFCI-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'}

Analyze 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 67038
CID 67038
CID 18756435
CID 18756435
CID 3995719
CID 3995719
CID 1550927
CID 1550927
CID 45791247
CID 45791247
CID 1551307
CID 1551307
CID 17802373
CID 17802373
CID 309436
CID 309436
CID 18592800
CID 18592800
CID 23047084
CID 23047084
CID 23342607
CID 23342607
CID 23374005
CID 23374005

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 4280104) is 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is Cc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2C)[nH]1.
What is the InChIKey of 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is QGOYCSUFHXJFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-7-5-9(18(15,16)17)3-4-10(7)13-11(14)6-8(2)12-13/h3-6,12H,1-2H3,(H,15,16,17).
What are the key properties of 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
3-methyl-4-(5-methyl-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 3-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 4280104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).