4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid

C10H8N2O4S — CID 21264845

IUPAC4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
SMILESCC1=C(c2ccc(S(=O)(=O)O)cc2)C(=O)N=N1
InChIInChI=1S/C10H8N2O4S/c1-6-9(10(13)12-11-6)7-2-4-8(5-3-7)17(14,15)16/h2-5H,1H3,(H,14,15,16)
InChIKeyCQENDTFOGHRNFW-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.66
Rot. Bonds2

About 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid

4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid (PubChem CID 21264845) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
PubChem CID21264845
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
SMILESCC1=C(c2ccc(S(=O)(=O)O)cc2)C(=O)N=N1
InChIInChI=1S/C10H8N2O4S/c1-6-9(10(13)12-11-6)7-2-4-8(5-3-7)17(14,15)16/h2-5H,1H3,(H,14,15,16)
InChIKeyCQENDTFOGHRNFW-UHFFFAOYSA-N
XLogP1.66
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl(sulfophenyl) pyrazolone
CID 23323185
Sulfophenylmethylpyrazolon
CID 54175926
p-Sulphophenyl methyl pyrazolone
CID 154091264
2-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 18963162
4-(3-Methyl-5-oxopyrazol-4-yl)benzenesulfonamide
CID 19751025
5-(3-Oxo-5-phenylpyrazol-4-yl)benzene-1,3-disulfonic acid
CID 20380652
2-(3-Oxo-5-phenylpyrazol-4-yl)benzene-1,4-disulfonic acid
CID 20380671
3-[(3-Oxopyrazol-4-yl)methyl]benzenesulfonic acid
CID 23171597
4-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 23342593
4-(3-Oxopyrazol-4-yl)benzenesulfonic acid
CID 53845069
3-(3-Methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
CID 53868452
5-Oxo-4-phenylpyrazole-3-sulfonic acid
CID 54274395

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid?
The IUPAC name of 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid (CID 21264845) is 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid?
The canonical SMILES for 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid is CC1=C(c2ccc(S(=O)(=O)O)cc2)C(=O)N=N1.
What is the InChIKey of 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid?
The InChIKey is CQENDTFOGHRNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-6-9(10(13)12-11-6)7-2-4-8(5-3-7)17(14,15)16/h2-5H,1H3,(H,14,15,16).
What are the key properties of 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid?
4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-oxopyrazol-4-yl)benzenesulfonic acid is sourced from PubChem (CID 21264845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).