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

• ChemBase ID: 41966
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(cc([nH]1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1[nH]nc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O2/c1-7-4-9(13-12-7)8-2-3-10-11(5-8)15-6-14-10/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: MSXIVFVHUICSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937022-12-3
• MDL Number: MFCD06411629
• PubChem SID: 162046729
• PubChem CID: 2764202

CALCULATED PROPERTIES

• Acid pKa: 14.917191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1328087
• LogD (pH = 7.4): 2.133294
• Log P: 2.1333003
• Molar Refractivity: 55.4262 cm^3
• Polarizability: 22.30555 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

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

Product Information

• Purity: > 95%; >95%