1H-Pyrazole, 1-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dimethyl-
Basic information
- CAS
108132-58-7- Standard SMILES
Cc1cc(C)n(C(=O)c2ccc3c(c2)OCO3)n1- InChIKey
IXCICYVXWKMZOL-UHFFFAOYSA-N- Molecular formula
- C13H12N2O3
- Average molar mass
- 244.25 g/mol
- Monoisotopic mass
- 244.08479225
Names & identifiers
- Preferred name
- 1H-Pyrazole, 1-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dimethyl-
- IUPAC
- 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone
- English name
- 1,3-Benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)methanone
- Molecular formula
- C13H12N2O3
- Molecular weight
- 244.25
Names & synonyms
108132-58-71H-Pyrazole, 1-(1,3-benzodioxol-5-ylcarbonyl)-3,5-dimethyl-BRN 59581951-(1,3-Benzodioxol-5-ylcarbonyl)-3,5-dimethyl-1H-pyrazoleDTXSID80148419RefChem:239763DTXCID8070910MFCD016937231,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)methanone1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone1-(2H-1,3-benzodioxole-5-carbonyl)-3,5-dimethyl-1H-pyrazoleBenzo[d][1,3]dioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)methanone
Show more names
Methanone, 1,3-benzodioxol-5-yl(3,5-dimethyl-1H-pyrazol-1-yl)-
1-(2H-1,3-BENZODIOXOLE-5-CARBONYL)-3,5-DIMETHYLPYRAZOLE(2H-1,3-Benzodioxol-5-yl)(3,5-dimethyl-1H-pyrazol-1-yl)methanoneBionet2_001358Oprea1_380553Oprea1_658717MLS000110735CHEMBL1595546HMS1367N16
Database identifiers
- CAS
108132-58-7- PubChem CID
- 686254
- DTXSID
DTXSID80148419- ChEMBL
CHEMBL1595546
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 87 · 87-88 °C(Solv: ethanol (64-17-5))
- Boiling point
- 432.1 · 432.1±55.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- -0.42 · -0.42±0.12(Predicted)
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Compound notes
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