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

C10H10N2O4S — CID 87216107

IUPAC3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid
SMILESCn1[nH]c(-c2cccc(S(=O)(=O)O)c2)cc1=O
InChIInChI=1S/C10H10N2O4S/c1-12-10(13)6-9(11-12)7-3-2-4-8(5-7)17(14,15)16/h2-6,11H,1H3,(H,14,15,16)
InChIKeyDPZAQRPBSHDVTJ-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.63
Rot. Bonds2

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

3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid (PubChem CID 87216107) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid
PubChem CID87216107
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid
SMILESCn1[nH]c(-c2cccc(S(=O)(=O)O)c2)cc1=O
InChIInChI=1S/C10H10N2O4S/c1-12-10(13)6-9(11-12)7-3-2-4-8(5-7)17(14,15)16/h2-6,11H,1H3,(H,14,15,16)
InChIKeyDPZAQRPBSHDVTJ-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
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-[[5-(2-methylpropylcarbamoyl)-3-oxo-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 23047092
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
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981
2-(2-methylsulfonylethyl)-5-phenyl-1H-pyrazol-3-one
CID 66022156
3-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142689
3-(4-Methyl-5-oxopyrazol-3-yl)benzenesulfonic acid
CID 87142693

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid?
The IUPAC name of 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid (CID 87216107) is 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid?
The canonical SMILES for 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid is Cn1[nH]c(-c2cccc(S(=O)(=O)O)c2)cc1=O.
What is the InChIKey of 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid?
The InChIKey is DPZAQRPBSHDVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-12-10(13)6-9(11-12)7-3-2-4-8(5-7)17(14,15)16/h2-6,11H,1H3,(H,14,15,16).
What are the key properties of 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid?
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonic acid is sourced from PubChem (CID 87216107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).