3-(3,4-dimethoxyphenyl)-1-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
Basic information
- CAS
41555-68-4- Standard SMILES
COc1ccc(-c2nn(C)c3c2C(=O)CCC3)cc1OC- InChIKey
ASACGJRQOMWYER-UHFFFAOYSA-N- Molecular formula
- C16H18N2O3
- Average molar mass
- 286.33 g/mol
- Monoisotopic mass
- 286.13174244
Names & identifiers
- Preferred name
- 3-(3,4-dimethoxyphenyl)-1-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
- IUPAC
- 3-(3,4-dimethoxyphenyl)-1-methyl-6,7-dihydro-5H-indazol-4-one
- English name
- 3-(3,4-Dimethoxyphenyl)-1-methyl-5,6,7-TRIHYDRO1H-indazol-4-one
- Molecular formula
- C16H18N2O3
- Molecular weight
- 286.33
Names & synonyms
41555-68-43-(3,4-dimethoxyphenyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-oneMFCD001709603-(3,4-Dimethoxyphenyl)-1-methyl-5,6,7-trihydro1H-indazol-4-one3-(3,4-dimethoxyphenyl)-1-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one3-(3,4-dimethoxyphenyl)-1-methyl-6,7-dihydro-5H-indazol-4-oneSBB062244NSC294807DTXSID20315481AKOS005110464MS-6705NSC 294807
Show more names
4H-Indazol-4-one, 3-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydro-1-methyl-
NSC-294807FD1696143-(3,4-dimethoxyphenyl)-1-methyl-1H-5,6,7-trihydroindazol-4-one
Database identifiers
- CAS
41555-68-4- PubChem CID
- 325686
- DTXSID
DTXSID20315481
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Melting point
- 149 °C · 149 °C(Solv: ethanol (64-17-5))
- Boiling point
- 471.6 · 471.6±45.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- -0.23 · -0.23±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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 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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