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

• ChemBase ID: 61011
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(c2cc3c(OCO3)cc2)cc[nH]1
• Canonical SMILES: c1[nH]nc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H8N2O2/c1-2-9-10(14-6-13-9)5-7(1)8-3-4-11-12-8/h1-5H,6H2,(H,11,12)
• InChIKey: LOPAFWMOCZGHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 141791-06-2
• MDL Number: MFCD03618498
• PubChem SID: 162026752
• PubChem CID: 1477766

CALCULATED PROPERTIES

• Acid pKa: 14.827997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9335628
• LogD (pH = 7.4): 1.9337367
• Log P: 1.933739
• Molar Refractivity: 50.2765 cm^3
• Polarizability: 20.542564 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