3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid

C11H13N3O4S — CID 25073338

IUPAC3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid
SMILESCc1c(N)c(=O)n(-c2cccc(S(=O)(=O)O)c2)n1C
InChIInChI=1S/C11H13N3O4S/c1-7-10(12)11(15)14(13(7)2)8-4-3-5-9(6-8)19(16,17)18/h3-6H,12H2,1-2H3,(H,16,17,18)
InChIKeyZLYXBHKAITWVNE-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.31
Rot. Bonds2

About 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid

3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid (PubChem CID 25073338) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid
PubChem CID25073338
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid
SMILESCc1c(N)c(=O)n(-c2cccc(S(=O)(=O)O)c2)n1C
InChIInChI=1S/C11H13N3O4S/c1-7-10(12)11(15)14(13(7)2)8-4-3-5-9(6-8)19(16,17)18/h3-6H,12H2,1-2H3,(H,16,17,18)
InChIKeyZLYXBHKAITWVNE-UHFFFAOYSA-N
XLogP0.31
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3,5-dimethylphenyl)-1,5-dimethylpyrazol-3-one
CID 43542627
4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid
CID 87489474
3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid
CID 88792171
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168701174
3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid
CID 23338646
2-(3-chlorophenyl)-1,5-dimethyl-4-nitrosopyrazol-3-one
CID 13279460
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049
3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid
CID 89324129
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid?
The IUPAC name of 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid (CID 25073338) is 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid?
The canonical SMILES for 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid is Cc1c(N)c(=O)n(-c2cccc(S(=O)(=O)O)c2)n1C.
What is the InChIKey of 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid?
The InChIKey is ZLYXBHKAITWVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-7-10(12)11(15)14(13(7)2)8-4-3-5-9(6-8)19(16,17)18/h3-6H,12H2,1-2H3,(H,16,17,18).
What are the key properties of 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid?
3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid has a molecular weight of 283.31 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 25073338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).