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

• ChemBase ID: 16899
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: c1(c2cc([nH]n2)C(=O)O)cc2c(cc1)OCO2
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8N2O4/c14-11(15)8-4-7(12-13-8)6-1-2-9-10(3-6)17-5-16-9/h1-4H,5H2,(H,12,13)(H,14,15)
• InChIKey: LMXODXZANYFXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid; 5-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-2H-pyrazole-3-carboxylic acid; 5-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-Benzo[1,3]dioxol-5-yl-2H-pyrazole-3-carboxylic acid; 5-(1,3-Benzodioxol-5-yl)-2H-pyrazole-3-carboxylic acid; 3-(1,3-Benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid; 5-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 890621-48-4
• MDL Number: MFCD03030205
• PubChem SID: 160980206
• PubChem CID: 2771770

CALCULATED PROPERTIES

• Acid pKa: 3.1671047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.798055
• LogD (pH = 7.4): -1.9399275
• Log P: 1.511323
• Molar Refractivity: 57.4102 cm^3
• Polarizability: 22.912603 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.803
• Hydrophobicity(logP): 2.129

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%