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

C10H11N3O4S — CID 18787598

IUPAC5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc(N)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C10H11N3O4S/c1-6-4-10(14)13(12-6)8-3-2-7(11)5-9(8)18(15,16)17/h2-5,12H,11H2,1H3,(H,15,16,17)
InChIKeySQLUTPZZGLJZDD-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.30
Rot. Bonds2

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

5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 18787598) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID18787598
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc(N)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C10H11N3O4S/c1-6-4-10(14)13(12-6)8-3-2-7(11)5-9(8)18(15,16)17/h2-5,12H,11H2,1H3,(H,15,16,17)
InChIKeySQLUTPZZGLJZDD-UHFFFAOYSA-N
XLogP0.30
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 18787598) is 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is Cc1cc(=O)n(-c2ccc(N)cc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is SQLUTPZZGLJZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-6-4-10(14)13(12-6)8-3-2-7(11)5-9(8)18(15,16)17/h2-5,12H,11H2,1H3,(H,15,16,17).
What are the key properties of 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 269.28 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 18787598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).