3-(2H-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114048
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(n(nc(c1)c1cc2c(OCO2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H10N2O4/c1-14-9(12(15)16)5-8(13-14)7-2-3-10-11(4-7)18-6-17-10/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: OFBLUTIPOCAQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(1,3-benzodioxol-5-yl)-1-methyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652621
• PubChem SID: 162100603
• PubChem CID: 33675818

CALCULATED PROPERTIES

• Acid pKa: 3.2772572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57467246
• LogD (pH = 7.4): -1.7969357
• Log P: 1.634999
• Molar Refractivity: 72.6262 cm^3
• Polarizability: 24.670898 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.184

Product Information

• Purity: 95+%