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

C11H12N2O4S — CID 87142698

IUPAC4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
SMILESCc1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C11H12N2O4S/c1-8-6-11(14)13(12-8)7-9-2-4-10(5-3-9)18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17)
InChIKeyDJQBOFVNSLZUSW-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.78
Rot. Bonds3

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

4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid (PubChem CID 87142698) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
PubChem CID87142698
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
SMILESCc1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2)[nH]1
InChIInChI=1S/C11H12N2O4S/c1-8-6-11(14)13(12-8)7-9-2-4-10(5-3-9)18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17)
InChIKeyDJQBOFVNSLZUSW-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

4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one
CID 118538474
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
4-methyl-3-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 20362051
(3-oxo-1H-pyrazol-2-yl)-phenylmethanesulfonic acid
CID 20436270
3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
CID 21396872
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
2-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 23047092
3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 23318244
2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid
CID 23323176
N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide
CID 23545063

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The IUPAC name of 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid (CID 87142698) is 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid is Cc1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2)[nH]1.
What is the InChIKey of 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The InChIKey is DJQBOFVNSLZUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-8-6-11(14)13(12-8)7-9-2-4-10(5-3-9)18(15,16)17/h2-6,12H,7H2,1H3,(H,15,16,17).
What are the key properties of 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
4-[(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 4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 87142698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).