2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid

C10H10N2O4S — CID 23323176

IUPAC2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid
SMILESO=c1c(S(=O)(=O)O)c[nH]n1Cc1ccccc1
InChIInChI=1S/C10H10N2O4S/c13-10-9(17(14,15)16)6-11-12(10)7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,14,15,16)
InChIKeyZRTOZFHKBBKLJL-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.47
Rot. Bonds3

About 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid

2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid (PubChem CID 23323176) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid.

Molecular Properties

Compound Name2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid
PubChem CID23323176
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid
SMILESO=c1c(S(=O)(=O)O)c[nH]n1Cc1ccccc1
InChIInChI=1S/C10H10N2O4S/c13-10-9(17(14,15)16)6-11-12(10)7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,14,15,16)
InChIKeyZRTOZFHKBBKLJL-UHFFFAOYSA-N
XLogP0.47
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.47
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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Related Compounds

1-Benzyl-1H-pyrazol-5-ol
CID 10313333
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
2-[(2-fluorophenyl)methyl]-1H-pyrazol-3-one
CID 174976059
2-[(4-fluorophenyl)methyl]-1H-pyrazol-3-one
CID 130166108
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one
CID 20062094
(3-oxo-1H-pyrazol-2-yl)-phenylmethanesulfonic acid
CID 20436270
3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
CID 21396872
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
2-[2-hydroxyethylsulfonyl(phenyl)methyl]-1H-pyrazol-3-one
CID 21558383
3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 23318244
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-sulfonic acid
CID 53843656

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid?
The IUPAC name of 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid (CID 23323176) is 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid.
What is the SMILES notation for 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid?
The canonical SMILES for 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid is O=c1c(S(=O)(=O)O)c[nH]n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid?
The InChIKey is ZRTOZFHKBBKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c13-10-9(17(14,15)16)6-11-12(10)7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,14,15,16).
What are the key properties of 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid?
2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid is sourced from PubChem (CID 23323176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).