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

2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one
CID 56602417
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
CID 131878573
CID 131878573
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid
CID 54052650
5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19090338
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399

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).