1-(1H-pyrazol-3-yl)ethan-1-one

HCID 333471

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 20583-33-9
Standard SMILES: CC(=O)c1ccn[nH]1
InChIKey: BHTZCIGVYSJBQB-UHFFFAOYSA-N
Molecular formula: C5H6N2O
Average molar mass: 110.11 g/mol
Monoisotopic mass: 110.04801281

Names & identifiers

Preferred name: 1-(1H-pyrazol-3-yl)ethan-1-one
IUPAC: 1-(1H-pyrazol-5-yl)ethanone
English name: Ethanone, 1-(1H-pyrazol-3-yl)- (9CI)
Molecular formula: C5H6N2O
Molecular weight: 110.11

Names & synonyms

1-(1H-pyrazol-3-yl)ethan-1-oneRefChem:420088815-441-11-(1H-pyrazol-3-yl)ethanone20583-33-91-(1H-pyrazol-5-yl)ethanoneEthanone, 1-(1H-pyrazol-3-yl)- (9CI)MFCD106867901-(1H-Pyrazol-3-yl)-ethanone5-acetylpyrazole1-(3-Pyrazolyl)ethanoneCHEMBL3275951

Show more names

3-Acetylpyrazole1-(1H-pyrazol-3-yl)- (9CI)1-(1H-Pyrazol-3-yl)ethanone HCL1-(1H-pyridineazole-3-yl)ethylone

DTXSID20318735AKOS016001507BS-12864SY123629A1EFQEN300-35868Ethanone, 1-(1H-pyrazol-3-yl)-acetylpyrazole

Database identifiers

CAS: 20583-33-9
PubChem CID: 333471
DTXSID: DTXSID20318735
ChEMBL: CHEMBL3275951
EC Number: 815-441-1
Nikkaji: J772.638D

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 103

Physicochemical properties

Melting point: 100 · 100-101 °C(Solv: benzene (71-43-2))
Boiling point: 277.7 · 277.7±13.0 °C(Predicted)
Density: 1.19 · 1.190±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 10.96 · 10.96±0.10(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)
InChIKey: BHTZCIGVYSJBQB-UHFFFAOYSA-N
SMILES: C(=O)(C1C=CNN=1)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.