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

• ChemBase ID: 277786
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: n1c(ccn1c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8N2O4/c14-11(15)8-3-4-13(12-8)7-1-2-9-10(5-7)17-6-16-9/h1-5H,6H2,(H,14,15)
• InChIKey: PGMYTTOFNMTJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11193607
• PubChem SID: 164333696
• PubChem CID: 28974020

CALCULATED PROPERTIES

• Acid pKa: 3.164905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58485174
• LogD (pH = 7.4): -1.7257519
• Log P: 1.725731
• Molar Refractivity: 57.0708 cm^3
• Polarizability: 22.269922 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.176

Product Information

• Purity: 95%