2-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ammonio]methyl}-6-methoxyphenolate
Basic information
- CAS
385418-76-8- Standard SMILES
COc1cccc(C[NH2+]c2c(C)n(C)n(-c3ccccc3)c2=O)c1[O-]- InChIKey
LJEQWQTYWXRSMY-UHFFFAOYSA-N- Molecular formula
- C19H21N3O3
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.15829154
Overview
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Names & identifiers
- Preferred name
- 2-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ammonio]methyl}-6-methoxyphenolate
- IUPAC
- 2-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azaniumyl]methyl]-6-methoxyphenolate
Names & synonyms
STL148305AKOS0057483032-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ammonio]methyl}-6-methoxyphenolate
Database identifiers
- CAS
385418-76-8- PubChem CID
- 4355285
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 72.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 516
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