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

C10H9N3O6S — CID 2328106

IUPAC2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C10H9N3O6S/c1-6-4-10(14)12(11-6)8-3-2-7(13(15)16)5-9(8)20(17,18)19/h2-5,11H,1H3,(H,17,18,19)
InChIKeyRCTNYYFRMCFLGK-UHFFFAOYSA-N
MW299.26 g/mol
LogP0.63
Rot. Bonds3

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

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid (PubChem CID 2328106) has the molecular formula C10H9N3O6S and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid
PubChem CID2328106
Molecular FormulaC10H9N3O6S
Molecular Weight299.26 g/mol
Exact Mass299.02
IUPAC Name2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid
SMILESCc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C10H9N3O6S/c1-6-4-10(14)12(11-6)8-3-2-7(13(15)16)5-9(8)20(17,18)19/h2-5,11H,1H3,(H,17,18,19)
InChIKeyRCTNYYFRMCFLGK-UHFFFAOYSA-N
XLogP0.63
TPSA135.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-phenyl-5-pyrazolone-4'-sulfonic acid
CID 1550927
3-(3-Methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-YL)-benzenesulfonamide
CID 20067040
3-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 1551307
3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 172864618
2-Acetamido-5-nitrobenzenesulphonic acid
CID 94096
4-{(2Z)-2-[3-methyl-1-(4-nitrophenyl)-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]hydrazinyl}benzenesulfonic acid
CID 3109463
3-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonate
CID 1551306
2-(5-Methyl-3-oxo-2,3-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
CID 12427609
2-[Acetyl(4-aminobutyl)amino]-5-nitrobenzenesulfonic acid
CID 15404396
2-(4-amino-2-sulfophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 18787584
5-amino-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 18787598
1-(2,5-Disulfophenyl)-3-methyl-5-pyrazolone
CID 18972267

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid (CID 2328106) is 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid is Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid?
The InChIKey is RCTNYYFRMCFLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O6S/c1-6-4-10(14)12(11-6)8-3-2-7(13(15)16)5-9(8)20(17,18)19/h2-5,11H,1H3,(H,17,18,19).
What are the key properties of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid?
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid has a molecular weight of 299.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 2328106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).