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

C11H9N3O4S — CID 139635485

IUPAC2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
SMILESN#Cc1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C11H9N3O4S/c12-6-9-5-11(15)14(13-9)7-8-3-1-2-4-10(8)19(16,17)18/h1-5,13H,7H2,(H,16,17,18)
InChIKeyAXHJXGFLUJGZCQ-UHFFFAOYSA-N
MW279.28 g/mol
LogP0.34
Rot. Bonds3

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

2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid (PubChem CID 139635485) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
PubChem CID139635485
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
SMILESN#Cc1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C11H9N3O4S/c12-6-9-5-11(15)14(13-9)7-8-3-1-2-4-10(8)19(16,17)18/h1-5,13H,7H2,(H,16,17,18)
InChIKeyAXHJXGFLUJGZCQ-UHFFFAOYSA-N
XLogP0.34
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.34
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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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-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-[[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-benzyl-3-oxo-1H-pyrazole-4-sulfonic acid
CID 23323176
potassium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
CID 23545062
N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide
CID 23545063
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-sulfonic acid
CID 53843656

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The IUPAC name of 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid (CID 139635485) is 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid is N#Cc1cc(=O)n(Cc2ccccc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
The InChIKey is AXHJXGFLUJGZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c12-6-9-5-11(15)14(13-9)7-8-3-1-2-4-10(8)19(16,17)18/h1-5,13H,7H2,(H,16,17,18).
What are the key properties of 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid?
2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid has a molecular weight of 279.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 139635485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).