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

C11H12N2O4S — CID 139635487

IUPAC2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
SMILESCc1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C11H12N2O4S/c1-8-6-11(14)13(12-8)7-9-4-2-3-5-10(9)18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17)
InChIKeyHKHPHSWGJLXUJX-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.78
Rot. Bonds3

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

2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid (PubChem CID 139635487) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
PubChem CID139635487
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
SMILESCc1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C11H12N2O4S/c1-8-6-11(14)13(12-8)7-9-4-2-3-5-10(9)18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17)
InChIKeyHKHPHSWGJLXUJX-UHFFFAOYSA-N
XLogP0.78
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.78
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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Related Compounds

2-benzyl-5-methyl-1H-pyrazol-3-one
CID 2384263
2-benzyl-5-methyl-1H-pyrazol-3-one;ethane
CID 143774667
2-[2-(2-hydroxyphenyl)ethyl]-5-methyl-1H-pyrazol-3-one
CID 70628168
2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 170923995
2-[(5-hydroxy-3-oxo-2-phenylpyrazol-1-yl)methyl]benzenesulfonic acid
CID 57168241
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
2-[[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]methyl]benzenesulfonic acid
CID 165144516
5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
CID 54405236
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
CID 87143331
2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
2-(2-bromoethyl)benzenesulfonic acid
CID 54404796

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid (CID 139635487) is 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid is Cc1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The InChIKey is HKHPHSWGJLXUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-8-6-11(14)13(12-8)7-9-4-2-3-5-10(9)18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17).
What are the key properties of 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid has a molecular weight of 268.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 139635487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).