(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid

C11H12N2O4S — CID 54008981

IUPAC(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
SMILESO=c1cc(CS(=O)(=O)O)[nH]n1Cc1ccccc1
InChIInChI=1S/C11H12N2O4S/c14-11-6-10(8-18(15,16)17)12-13(11)7-9-4-2-1-3-5-9/h1-6,12H,7-8H2,(H,15,16,17)
InChIKeyKQYKJCIRYUXLRS-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.61
Rot. Bonds4

About (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid

(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid (PubChem CID 54008981) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid.

Molecular Properties

Compound Name(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
PubChem CID54008981
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
SMILESO=c1cc(CS(=O)(=O)O)[nH]n1Cc1ccccc1
InChIInChI=1S/C11H12N2O4S/c14-11-6-10(8-18(15,16)17)12-13(11)7-9-4-2-1-3-5-9/h1-6,12H,7-8H2,(H,15,16,17)
InChIKeyKQYKJCIRYUXLRS-UHFFFAOYSA-N
XLogP0.61
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-methyl-1H-pyrazol-5-ol
CID 2384263
4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 54040389
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one
CID 146590656
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-ol
CID 51054868
2-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluorophenyl)-1H-pyrazol-3-one
CID 52322783
2-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-fluorophenyl)-1H-pyrazol-3-one
CID 52322784
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
(3-oxo-1H-pyrazol-2-yl)-phenylmethanesulfonic acid
CID 20436270
(1-Benzyl-3-carbamoyl-2-hydroxy-6-oxo-4-pyridinyl)methanesulfonic acid
CID 20562292
5-ethyl-2-(2-phenyl-1-sulfanylethyl)-1H-pyrazol-3-one
CID 20570998
[2-(2-methylphenyl)-3-oxo-1H-pyrazol-5-yl]methanesulfonic acid
CID 21330500

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid?
The IUPAC name of (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid (CID 54008981) is (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid.
What is the SMILES notation for (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid?
The canonical SMILES for (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid is O=c1cc(CS(=O)(=O)O)[nH]n1Cc1ccccc1.
What is the InChIKey of (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid?
The InChIKey is KQYKJCIRYUXLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-11-6-10(8-18(15,16)17)12-13(11)7-9-4-2-1-3-5-9/h1-6,12H,7-8H2,(H,15,16,17).
What are the key properties of (2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid?
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid has a molecular weight of 268.29 g/mol, XLogP of 0.61, 4 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-pyrazol-5-yl)methanesulfonic acid is sourced from PubChem (CID 54008981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).