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

C11H10N2O4S — CID 87142690

IUPAC3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid
SMILESCC1=C(Cc2cccc(S(=O)(=O)O)c2)C(=O)N=N1
InChIInChI=1S/C11H10N2O4S/c1-7-10(11(14)13-12-7)6-8-3-2-4-9(5-8)18(15,16)17/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyCWIXNAIYSPEKME-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.74
Rot. Bonds3

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

3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid (PubChem CID 87142690) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid
PubChem CID87142690
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid
SMILESCC1=C(Cc2cccc(S(=O)(=O)O)c2)C(=O)N=N1
InChIInChI=1S/C11H10N2O4S/c1-7-10(11(14)13-12-7)6-8-3-2-4-9(5-8)18(15,16)17/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyCWIXNAIYSPEKME-UHFFFAOYSA-N
XLogP1.74
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.74
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
Methyl(sulfophenyl) pyrazolone
CID 23323185
Sulfophenylmethylpyrazolon
CID 54175926
p-Sulphophenyl methyl pyrazolone
CID 154091264
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-(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
3-Benzyl-5-oxopyrazole-4-sulfonic acid
CID 54317475

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid?
The IUPAC name of 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid (CID 87142690) is 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid is CC1=C(Cc2cccc(S(=O)(=O)O)c2)C(=O)N=N1.
What is the InChIKey of 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid?
The InChIKey is CWIXNAIYSPEKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-7-10(11(14)13-12-7)6-8-3-2-4-9(5-8)18(15,16)17/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid?
3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid has a molecular weight of 266.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-oxopyrazol-4-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 87142690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).