1-Benzylpyrazolidin-3-one
Basic information
- CAS
17826-70-9- Standard SMILES
O=C1CCN(Cc2ccccc2)N1- InChIKey
NDZNPLRKGDSLQX-UHFFFAOYSA-N- Molecular formula
- C10H12N2O
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.09496301
Names & identifiers
- Preferred name
- 1-Benzylpyrazolidin-3-one
- IUPAC
- 1-benzylpyrazolidin-3-one
- English name
- 1-BENZYL-PYRAZOLIDIN-3-ONE
- Molecular formula
- C10H12N2O
- Molecular weight
- 176.22
Names & synonyms
1-benzylpyrazolidin-3-one17826-70-9DTXSID90405060RefChem:228176DTXCID303559141-benzyltetrahydro-3H-pyrazol-3-one1-benzyl-pyrazolidin-3-oneMFCD002320803-Pyrazolidinone, 1-(phenylmethyl)-Oprea1_438446MLS001166293CHEMBL1418903
Show more names
SCHEMBL11136048HMS2870P17SBB055842AKOS005090253121599-80-2SMR000549632CS-03184094D-090
Database identifiers
- CAS
17826-70-9- PubChem CID
- 4637348
- DTXSID
DTXSID90405060- ChEMBL
CHEMBL1418903
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 187
Experimental & physicochemical properties
Solubility8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 86 · 86-87 °C
- Density
- 1.17 · 1.170±0.06 g/cm3(Predicted)
- pka
- 13.37 · 13.37±0.20(Predicted)
- HS Code
- 2933199090 · 2933199090
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
- 2933199090
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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