4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid

C9H8N2O4S — CID 87142777

IUPAC4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid
SMILESO=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH][nH]1
InChIInChI=1S/C9H8N2O4S/c12-9-5-8(10-11-9)6-1-3-7(4-2-6)16(13,14)15/h1-5H,(H2,10,11,12)(H,13,14,15)
InChIKeyOCYZTTNFAJGKQD-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.62
Rot. Bonds2

About 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid

4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid (PubChem CID 87142777) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid
PubChem CID87142777
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid
SMILESO=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH][nH]1
InChIInChI=1S/C9H8N2O4S/c12-9-5-8(10-11-9)6-1-3-7(4-2-6)16(13,14)15/h1-5H,(H2,10,11,12)(H,13,14,15)
InChIKeyOCYZTTNFAJGKQD-UHFFFAOYSA-N
XLogP0.62
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-Sulphophenyl methyl pyrazolone
CID 154091264
4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
4-(Hydrazinecarbonyl)benzenesulfonic acid
CID 15055046
2-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 18963162
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
4-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 23342593
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-sulfonic acid
CID 53843656
2-Methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid
CID 57143551
3-[4-(Methylsulfanyl)phenyl]-1H-pyrazol-5-ol
CID 82470308
3-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142689
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698
2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)ethanesulfonic acid
CID 87143405

Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid?
The IUPAC name of 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid (CID 87142777) is 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid is O=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH][nH]1.
What is the InChIKey of 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid?
The InChIKey is OCYZTTNFAJGKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c12-9-5-8(10-11-9)6-1-3-7(4-2-6)16(13,14)15/h1-5H,(H2,10,11,12)(H,13,14,15).
What are the key properties of 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid?
4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid has a molecular weight of 240.24 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid is sourced from PubChem (CID 87142777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).