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

C10H8N2O4S — CID 87142693

IUPAC3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid
SMILESCC1=C(c2cccc(S(=O)(=O)O)c2)N=NC1=O
InChIInChI=1S/C10H8N2O4S/c1-6-9(11-12-10(6)13)7-3-2-4-8(5-7)17(14,15)16/h2-5H,1H3,(H,14,15,16)
InChIKeyMBOTXSVYJXOOPN-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.66
Rot. Bonds2

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

3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid (PubChem CID 87142693) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid
PubChem CID87142693
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid
SMILESCC1=C(c2cccc(S(=O)(=O)O)c2)N=NC1=O
InChIInChI=1S/C10H8N2O4S/c1-6-9(11-12-10(6)13)7-3-2-4-8(5-7)17(14,15)16/h2-5H,1H3,(H,14,15,16)
InChIKeyMBOTXSVYJXOOPN-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

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
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
3-(3-Methyl-5-oxopyrazol-4-yl)benzenesulfonic acid
CID 53868452
3-Benzyl-5-oxopyrazole-4-sulfonic acid
CID 54317475
2-Methyl-4-(5-oxopyrazol-3-yl)benzenesulfonic acid
CID 57143551

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid?
The IUPAC name of 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid (CID 87142693) is 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid?
The canonical SMILES for 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid is CC1=C(c2cccc(S(=O)(=O)O)c2)N=NC1=O.
What is the InChIKey of 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid?
The InChIKey is MBOTXSVYJXOOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c1-6-9(11-12-10(6)13)7-3-2-4-8(5-7)17(14,15)16/h2-5H,1H3,(H,14,15,16).
What are the key properties of 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid?
3-(4-methyl-5-oxopyrazol-3-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 3-(4-methyl-5-oxopyrazol-3-yl)benzenesulfonic acid is sourced from PubChem (CID 87142693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).