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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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).