3-(1,3-Benzodioxol-5-yl)-1-pyrazol-1-ylprop-2-en-1-one
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Basic information
- CAS
543721-96-6- Standard SMILES
O=C(C=Cc1ccc2c(c1)OCO2)n1cccn1- InChIKey
WCUCUVNYJPZGGU-UHFFFAOYSA-N- Molecular formula
- C13H10N2O3
- Average molar mass
- 242.23 g/mol
- Monoisotopic mass
- 242.06914219
Names & identifiers
- Preferred name
- 3-(1,3-Benzodioxol-5-yl)-1-pyrazol-1-ylprop-2-en-1-one
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-1-pyrazol-1-ylprop-2-en-1-one
- English name
- 1-[3-(1,3-benzodioxol-5-yl)acryloyl]-1H-pyrazole
- Molecular formula
- C13H10N2O3
- Molecular weight
- 242.23
Names & synonyms
1-[3-(1,3-benzodioxol-5-yl)acryloyl]-1H-pyrazole
Database identifiers
- CAS
543721-96-6- PubChem CID
- 2931150
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 345
Physicochemical properties
- Boiling point
- 437.837 · 437.837±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.33 · 1.330±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.863 · -0.863±0.10(predicted)
Related reactions
0 records
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Compound notes
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