Basic information
- CAS
587853-29-0- Standard SMILES
COc1ccc(-c2[nH]ncc2C=C(C#N)C(=O)C(C)(C)C)cc1OC- InChIKey
UYQWGMQFJJACQY-UHFFFAOYSA-N- Molecular formula
- C19H21N3O3
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.15829154
Names & identifiers
- Preferred name
- 2-[[3-(3,4-Dimethoxyphenyl)-1H-pyrazol-4-yl]methylene]-4,4-dimethyl-3-oxopentanenitrile
- IUPAC
- 2-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
Names & synonyms
DTXSID8011254712-[[3-(3,4-Dimethoxyphenyl)-1H-pyrazol-4-yl]methylene]-4,4-dimethyl-3-oxopentanenitrile587853-29-02-{[3-(3,4-Dimethoxyphenyl)-1H-pyrazol-4-yl]methylidene}-4,4-dimethyl-3-oxopentanenitrile
Database identifiers
- CAS
587853-29-0- PubChem CID
- 4496965
- DTXSID
DTXSID801125471
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 88 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 558
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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