3-Propyl-1,4-dihydropyrazol-5-one
Basic information
- CAS
29211-70-9- Standard SMILES
CCCC1=NNC(=O)C1- InChIKey
GVUNLYBSNQOHBD-UHFFFAOYSA-N- Molecular formula
- C6H10N2O
- Average molar mass
- 126.16 g/mol
- Monoisotopic mass
- 126.07931294
Names & identifiers
- Preferred name
- 3-Propyl-1,4-dihydropyrazol-5-one
- IUPAC
- 3-propyl-1,4-dihydropyrazol-5-one
- English name
- 3-N-PROPYL-2-PYRAZOLIN-5-ONE
- Molecular formula
- C6H10N2O
- Molecular weight
- 126.16
Names & synonyms
3-propyl-1,4-dihydropyrazol-5-oneRefChem:505057681-717-129211-70-93-n-Propyl-2-pyrazolin-5-one3-propyl-1H-pyrazol-5(4H)-one3-propyl-4,5-dihydro-1h-pyrazol-5-one5-propyl-2,4-dihydro-3H-pyrazol-3-one3-Propyl-2-pyrazolin-5-one3H-Pyrazol-3-one, 2,4-dihydro-5-propyl-MFCD00051646NSC109896
Show more names
3-n-Propyl-2-pyrazolin-5-one,98%5-propyl-1,2-dihydropyrazol-3-one3-N-PROPYL-4,5-DIHYDRO-1H-PYRAZOL-5-ONE
SCHEMBL449988SCHEMBL4474872CHEMBL4560838DTXSID90296551STK0460265-propyl-2,4-dihydro-pyrazol-3-oneAKOS000489374NSC-109896
Database identifiers
- CAS
29211-70-9- PubChem CID
- 269244
- DTXSID
DTXSID90296551- ChEMBL
CHEMBL4560838- EC Number
- 681-717-1
- Nikkaji
- J307.820E
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 206 · 206-209°C
- Density
- 1.188 · 1.188±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.103 · 13.103±0.40(predicted)
- BRN
- 878994 · 878994
- CAS DataBase Reference
- 29211 · 29211-70-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Safety Statements
- 22 · 22-24/25
- HS Code
- 2933119000 · 2933119000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933119000
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-N-Propyl-2-pyrazolin-5-one is used as a reactant in the preparation of 6-amino-5-cyanospiro-4-(piperidine-4'')-2H,4H-dihydropyrazolo[3,4-b]pyrans.
Related reactions
3 records
Compound notes
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