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

C10H8N2O4S — CID 57143551

IUPAC2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid
SMILESCc1cc(C2=CC(=O)N=N2)ccc1S(=O)(=O)O
InChIInChI=1S/C10H8N2O4S/c1-6-4-7(8-5-10(13)12-11-8)2-3-9(6)17(14,15)16/h2-5H,1H3,(H,14,15,16)
InChIKeyDFYNBGWTSYOPJG-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.58
Rot. Bonds2

About 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid

2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid (PubChem CID 57143551) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid
PubChem CID57143551
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid
SMILESCc1cc(C2=CC(=O)N=N2)ccc1S(=O)(=O)O
InChIInChI=1S/C10H8N2O4S/c1-6-4-7(8-5-10(13)12-11-8)2-3-9(6)17(14,15)16/h2-5H,1H3,(H,14,15,16)
InChIKeyDFYNBGWTSYOPJG-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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

p-Sulfophenyl-3-methyl-5-pyrazolon
CID 21264845
Sulfophenyl-5-pyrazolone
CID 21805229
Methyl(sulfophenyl) pyrazolone
CID 23323185
p-Sulphophenyl methyl pyrazolone
CID 154091264
2-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 18963162
4-(5-Oxopyrazol-3-yl)benzenesulfonic acid
CID 23342593
Disodium;4-[5-oxo-4-(2-sulfonatoethyl)pyrazol-3-yl]benzenesulfonate
CID 87142626
3-(4-Methyl-5-oxopyrazol-3-yl)benzenesulfonic acid
CID 87142693
3-[(5-Oxopyrazol-3-yl)methyl]benzenesulfonic acid
CID 87142694
4-[(3-Methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid
CID 87142699
4-(5-Oxo-1,2-dihydropyrazol-3-yl)benzenesulfonic acid
CID 87142777
4-(3-Methyl-5-oxopyrazol-4-yl)benzene-1,3-disulfonic acid
CID 87143004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid?
The IUPAC name of 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid (CID 57143551) is 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid.
What is the SMILES notation for 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid?
The canonical SMILES for 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid is Cc1cc(C2=CC(=O)N=N2)ccc1S(=O)(=O)O.
What is the InChIKey of 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid?
The InChIKey is DFYNBGWTSYOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-6-4-7(8-5-10(13)12-11-8)2-3-9(6)17(14,15)16/h2-5H,1H3,(H,14,15,16).
What are the key properties of 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid?
2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid is sourced from PubChem (CID 57143551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).