2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C10H9N3O6S — CID 18787584

IUPAC2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESNc1ccc(-n2[nH]c(C(=O)O)cc2=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H9N3O6S/c11-5-1-2-7(8(3-5)20(17,18)19)13-9(14)4-6(12-13)10(15)16/h1-4,12H,11H2,(H,15,16)(H,17,18,19)
InChIKeyKIHXFQWYCVEKMJ-UHFFFAOYSA-N
MW299.26 g/mol
LogP-0.31
Rot. Bonds3

About 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 18787584) has the molecular formula C10H9N3O6S and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID18787584
Molecular FormulaC10H9N3O6S
Molecular Weight299.26 g/mol
Exact Mass299.02
IUPAC Name2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESNc1ccc(-n2[nH]c(C(=O)O)cc2=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H9N3O6S/c11-5-1-2-7(8(3-5)20(17,18)19)13-9(14)4-6(12-13)10(15)16/h1-4,12H,11H2,(H,15,16)(H,17,18,19)
InChIKeyKIHXFQWYCVEKMJ-UHFFFAOYSA-N
XLogP-0.31
TPSA155.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 18787584) is 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is Nc1ccc(-n2[nH]c(C(=O)O)cc2=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is KIHXFQWYCVEKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O6S/c11-5-1-2-7(8(3-5)20(17,18)19)13-9(14)4-6(12-13)10(15)16/h1-4,12H,11H2,(H,15,16)(H,17,18,19).
What are the key properties of 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 299.26 g/mol, XLogP of -0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 18787584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).