4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
Basic information
- CAS
5838-12-0- Standard SMILES
COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(OC)c1OC- InChIKey
DCWRBMYEOQXBME-CXUHLZMHSA-N- Molecular formula
- C21H20N2O6
- Average molar mass
- 396.4 g/mol
- Monoisotopic mass
- 396.13213636
Names & identifiers
- Preferred name
- 4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
- IUPAC
- 4-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
Names & synonyms
5838-12-04-[(4E)-3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acidAC1NSO21DTXSID60416663AB00098719-01SR-01000221486SR-01000221486-14-{(4E)-3-Methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
Database identifiers
- CAS
5838-12-0- PubChem CID
- 5337110
- DTXSID
DTXSID60416663
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 669
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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