Piperylone
Basic information
- CAS
2531-04-6- Standard SMILES
CCc1c(-c2ccccc2)[nH]n(C2CCN(C)CC2)c1=O- InChIKey
LBFGQUCAQWAFNN-UHFFFAOYSA-N- Molecular formula
- C17H23N3O
- Average molar mass
- 285.4 g/mol
- Monoisotopic mass
- 285.18411237
Overview
Piperylone is a small molecule drug. Piperylone has a monoisotopic molecular weight of 285.18 Da.
Names & identifiers
- Preferred name
- Piperylone
- IUPAC
- 4-ethyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one
- English name
- piperylone
- Molecular formula
- C17H23N3O
- Molecular weight
- 285.38
Names & synonyms
PIPERYLONE2531-04-6piperylonPiperylone [INN]Piperilona4-ethyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-onePR66XWH5VH1L2FPR-66PiperylonumPIPERYLONE [MI]UNII-XWH5VH1L2F
Show more names
4-ethyl-2-(1-methyl-4-piperidyl)-5-phenyl-1H-pyrazol-3-one4-Ethyl-1,2-dihydro-2-(1-methylpiperidin-4-yl)-5-phenyl-3H-pyrazol-3-one3H-Pyrazol-3-one, 4-ethyl-1,2-dihydro-2-(1-methyl-4-piperidinyl)-5-phenyl-
Piperylonum [INN-Latin]Piperilona [INN-Spanish]PIPERYLONE [MART.]PIPERYLONE [WHO-DD]SCHEMBL25509orb1991445CHEMBL2104576DTXSID90179956
Database identifiers
- CAS
2531-04-6- PubChem CID
- 17319
- DTXSID
DTXSID90179956- ChEMBL
CHEMBL2104576- UNII
- XWH5VH1L2F
- EC Number
- 219-788-4
- Nikkaji
- J192.021I
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 35.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Boiling point
- 413 · 413.0±55.0 °C(Predicted)
- Density
- 1.121 · 1.121±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 1 · pK1 5.90; pK2 9.15(at 25℃)
- FDA UNII
- 5 VH1L2F · XWH5VH1L2F
Chemistry & industry
Applications
UsesPiperylone can be used as an antispasmodic.
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Related reactions
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Compound notes
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