1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone
Basic information
- CAS
956206-44-3- Standard SMILES
Cc1cc(C)n(CC(=O)c2cccc(N)c2)n1- InChIKey
DUEWUNYSGOOXBJ-UHFFFAOYSA-N- Molecular formula
- C13H15N3O
- Average molar mass
- 229.28 g/mol
- Monoisotopic mass
- 229.12151211
Names & identifiers
- Preferred name
- 1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone
- IUPAC
- 1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
- English name
- 1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone
- Molecular formula
- C13H15N3O
- Molecular weight
- 229.28
Names & synonyms
956206-44-31-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-ethanone1-(3-Aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanone1-(3-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanoneMFCD036177671-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-oneMLS000720586CHEMBL1903625DTXSID501321678HMS2740K15SBB097471AKOS005071359
Show more names
Ethanone, 1-(3-aminophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-
SMR0003363359T-08031-(3-aminophenyl)-2-(3,5-dimethylpyrazolyl)ethan-1-one3-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ETHYL]ANILINE
Database identifiers
- CAS
956206-44-3- PubChem CID
- 3758949
- DTXSID
DTXSID501321678- ChEMBL
CHEMBL1903625
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 60.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 282
Experimental & physicochemical properties
Solubility32.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 140 · 140-143°
- Boiling point
- 444.5 · 444.5±40.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 3.25 · 3.25±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HazardClass
- IRRITANT
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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