1-benzyl-4-(2-hydroxyethyl)-5-oxo-4H-pyrazole-3-carboxylic acid|1-benzyl-4-(2-hydroxyethyl)-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid|1-benzyl-4-(2-hydroxyethyl)-5-oxo-4,5-dihydro-1H-pyrazole-...

General Information

Structure

Molecular Formula

C₁₃H₁₄N₂O₄

Molecular Mass

262.26126

Exact Mass

262.09535694

Charge

InChI

InChI=1S/C13H14N2O4/c16-7-6-10-11(13(18)19)14-15(12(10)17)8-9-4-2-1-3-5-9/h1-5,10,16H,6-8H2,(H,18,19)

InChIKey

GXVIJYAPFGASAH-UHFFFAOYSA-N

Canonic Smiles

OCCC1C(=O)N(N=C1C(=O)O)Cc1ccccc1

Isomeric Smiles

C1(=NN(C(=O)C1CCO)Cc1ccccc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.1333764

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2359313

LogD (pH = 7.4)

-2.352749

Log P

1.1036857

Molar Refractivity

67.2266

Polarizability

25.628288

Polar Surface Area

90.2

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-benzyl-4-(2-hydroxyethyl)-5-oxo-4H-pyrazole-3-carboxylic acid

IUPAC name

1-benzyl-4-(2-hydroxyethyl)-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid

Synonyms

1-benzyl-4-(2-hydroxyethyl)-5-oxo-4,5-dihydro-1H-pyrazole-3-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

51052040

PubChem SID

162218997

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:124644