Withasomnine
Basic information
- CAS
10183-74-1- Standard SMILES
c1ccc(-c2cnn3c2CCC3)cc1- InChIKey
FOJCJLSJZFQCID-UHFFFAOYSA-N- Molecular formula
- C12H12N2
- Average molar mass
- 184.24 g/mol
- Monoisotopic mass
- 184.10004839
Overview
Withasomnine is a member of pyrazoles and a ring assembly.
Names & identifiers
- Preferred name
- Withasomnine
- IUPAC
- 3-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
- English name
- 3-Phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
- Molecular formula
- C12H12N2
- Molecular weight
- 184.24
Names & synonyms
Withasomnine3-Phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole10183-74-1DTXSID003319873-phenyl-5,6-dihydro-4H-pyrrolo(1,2-b)pyrazoleRefChem:194934DTXCID302830814H-Pyrrolo[1,2-b]pyrazole, 5,6-dihydro-3-phenyl-C10625AC1L9DKBCTK8G44105,6-Dihydro-3-phenyl-4H-pyrrolo[1,2-b]pyrazole
Show more names
SCHEMBL30378215CHEBI:10042FOJCJLSJZFQCID-UHFFFAOYSA-NH385483-Phenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole #Q27108562Z3484478029
Database identifiers
- CAS
10183-74-1- PubChem CID
- 442877
- DTXSID
DTXSID00331987- ChEBI
CHEBI:10042- Nikkaji
- J15.580B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Melting point
- 116 · 116-117 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 358.8 · 358.8±31.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 2.47 · 2.47±0.20(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Withasomnine is a member of pyrazoles and a ring assembly.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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