5,7-dimethyl-3-oxo-2-phenyl-3H-pyrazolo[1,2-a]pyrazol-4-ium-1-olate
Basic information
- CAS
76434-58-7- Standard SMILES
Cc1cc(C)[n+]2n1C(=O)C(c1ccccc1)=C2[O-]- InChIKey
CTAUHSQYRZEMDY-UHFFFAOYSA-N- Molecular formula
- C14H12N2O2
- Average molar mass
- 240.26 g/mol
- Monoisotopic mass
- 240.08987763
Names & identifiers
- Preferred name
- 5,7-dimethyl-3-oxo-2-phenyl-3H-pyrazolo[1,2-a]pyrazol-4-ium-1-olate
- IUPAC
- 1,3-dimethyl-7-oxo-6-phenylpyrazolo[1,2-a]pyrazol-4-ium-5-olate
- English name
- 5,7-Dimethyl-3-oxo-2-phenyl-3H-pyrazolo[1,2-a]pyrazol-4-ium-1-olate
- Molecular formula
- C14H12N2O2
- Molecular weight
- 240.26
Names & synonyms
76434-58-75,7-dimethyl-3-oxo-2-phenyl-3H-pyrazolo[1,2-a]pyrazol-4-ium-1-olate5,7-dimethyl-3-oxo-2-phenyl-3H-4lambda5-[1,2]diazolo[1,2-a]pyrazol-4-ylium-1-olate1,3-dimethyl-7-oxo-6-phenylpyrazolo[1,2-a]pyrazol-4-ium-5-olate5,7-dimethyl-1-oxo-2-phenyl-1H-pyrazolo[1,2-a]pyrazol-4-ium-3-olate5,7-Dimethyl-1-oxo-2-phenyl-1H-pyrazolo[1,2-a]pyrazol-8-ium-3-olateMFCD03305492NSC361663MLS000699586MLS000763355CHEMBL1374534DTXSID601331684
Show more names
HMS2516E20HMS2738B05HMS3378P03AKOS0159919525,7-dimethyl-1-oxo-2-phenyl-1H-4NSC-361663SMR000224669SMR000336212
Database identifiers
- CAS
76434-58-7- PubChem CID
- 338560
- DTXSID
DTXSID601331684- ChEMBL
CHEMBL1374534- Nikkaji
- J2.163.696G
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 48.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 372
Experimental & physicochemical properties
Solubility1.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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