4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid

C9H9N3O4S — CID 87143331

IUPAC4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
SMILESCc1cc(=O)n(-c2ccncc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C9H9N3O4S/c1-6-4-9(13)12(11-6)7-2-3-10-5-8(7)17(14,15)16/h2-5,11H,1H3,(H,14,15,16)
InChIKeyFOAHPYLQUUODTD-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.12
Rot. Bonds2

About 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid

4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid (PubChem CID 87143331) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
PubChem CID87143331
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
SMILESCc1cc(=O)n(-c2ccncc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C9H9N3O4S/c1-6-4-9(13)12(11-6)7-2-3-10-5-8(7)17(14,15)16/h2-5,11H,1H3,(H,14,15,16)
InChIKeyFOAHPYLQUUODTD-UHFFFAOYSA-N
XLogP0.12
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid?
The IUPAC name of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid (CID 87143331) is 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid.
What is the SMILES notation for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid?
The canonical SMILES for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid is Cc1cc(=O)n(-c2ccncc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid?
The InChIKey is FOAHPYLQUUODTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-6-4-9(13)12(11-6)7-2-3-10-5-8(7)17(14,15)16/h2-5,11H,1H3,(H,14,15,16).
What are the key properties of 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid?
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid has a molecular weight of 255.25 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid is sourced from PubChem (CID 87143331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).