3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid

C10H11N3O4S — CID 88792171

IUPAC3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid
SMILESCC1=NN(c2cccc(S(=O)(=O)O)c2)C(N)C1=O
InChIInChI=1S/C10H11N3O4S/c1-6-9(14)10(11)13(12-6)7-3-2-4-8(5-7)18(15,16)17/h2-5,10H,11H2,1H3,(H,15,16,17)
InChIKeyUKIRQIPZNJDGRM-UHFFFAOYSA-N
MW269.28 g/mol
LogP-0.02
Rot. Bonds2

About 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid

3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 88792171) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID88792171
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid
SMILESCC1=NN(c2cccc(S(=O)(=O)O)c2)C(N)C1=O
InChIInChI=1S/C10H11N3O4S/c1-6-9(14)10(11)13(12-6)7-3-2-4-8(5-7)18(15,16)17/h2-5,10H,11H2,1H3,(H,15,16,17)
InChIKeyUKIRQIPZNJDGRM-UHFFFAOYSA-N
XLogP-0.02
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-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

3-(2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)benzenesulfonic acid
CID 23338646
3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid
CID 25073338
3-(4-amino-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168701174
3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
CID 19001194
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689837
3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid
CID 89324129
3-methylbenzenesulfonic acid;1-phenylpiperidine
CID 174770364
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851
2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 136795257

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid (CID 88792171) is 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid is CC1=NN(c2cccc(S(=O)(=O)O)c2)C(N)C1=O.
What is the InChIKey of 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is UKIRQIPZNJDGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-6-9(14)10(11)13(12-6)7-3-2-4-8(5-7)18(15,16)17/h2-5,10H,11H2,1H3,(H,15,16,17).
What are the key properties of 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid?
3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 269.28 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methyl-4-oxo-3H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 88792171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).