3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

C10H10N2O4S — CID 172864618

IUPAC3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)[nH]n1-c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H10N2O4S/c1-7-5-10(13)11-12(7)8-3-2-4-9(6-8)17(14,15)16/h2-6H,1H3,(H,11,13)(H,14,15,16)
InChIKeyZUYKTWRVMMANSJ-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.72
Rot. Bonds2

About 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 172864618) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID172864618
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)[nH]n1-c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C10H10N2O4S/c1-7-5-10(13)11-12(7)8-3-2-4-9(6-8)17(14,15)16/h2-6H,1H3,(H,11,13)(H,14,15,16)
InChIKeyZUYKTWRVMMANSJ-UHFFFAOYSA-N
XLogP0.72
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 172864618) is 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is Cc1cc(=O)[nH]n1-c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is ZUYKTWRVMMANSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-7-5-10(13)11-12(7)8-3-2-4-9(6-8)17(14,15)16/h2-6H,1H3,(H,11,13)(H,14,15,16).
What are the key properties of 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 172864618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).