4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-pyrazole

• ChemBase ID: 35321
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c2cc3c(OCO3)cc2)c(n[nH]c1)C
• Canonical SMILES: Cc1n[nH]cc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H10N2O2/c1-7-9(5-12-13-7)8-2-3-10-11(4-8)15-6-14-10/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: GWLIMEJWPDPIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H-pyrazole
• Synonyms: 4-(1,3-Benzodioxol-5-yl)-3-methyl-1H-pyrazole

Database IDs

• CAS Number: 667400-03-5
• MDL Number: MFCD00179388
• PubChem SID: 160998628
• PubChem CID: 2805420

CALCULATED PROPERTIES

• Acid pKa: 15.393402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6784761
• LogD (pH = 7.4): 1.6792489
• Log P: 1.6792588
• Molar Refractivity: 55.24 cm^3
• Polarizability: 22.306004 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false