1-(1H-Pyrazol-4-yl)-ethanone

C5H6N2OCAS 25016-16-4110.12 g/mol

Open in Covalent MOL file
ONHN
Ketone

Properties

Molecular formula
C5H6N2O
Molar mass
110.12 g/mol
Exact mass
110.0480 Da
logP
0.61Crippen estimate
Polar surface area
45.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
25016-16-4
SMILES
CC(=O)C1=CNN=C1
InChIKey
SSGVCJCDGSZFJI-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c1-4(8)5-2-6-7-3-5/h2-3H,1H3,(H,6,7)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Ethanone, 1-(1H-pyrazol-4-yl)- (9ci)

Work with 1-(1H-Pyrazol-4-yl)-ethanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pyrazole-4-carboxylic acid37718-11-953 % similar Methyl 1H-pyrazole-4-carboxylate51105-90-953 % similar 1-(Pyrimidin-5-yl)ethan-1-one10325-70-950 % similar Ethyl 1H-pyrazole-4-carboxylate37622-90-549 % similar 1,4-Diacetylbenzene1009-61-646 % similar 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]779-90-846 % similar 3-Acetylpyrrole1072-82-845 % similar 1-(6-Bromo-pyridin-3-yl)-ethanone139042-59-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methyl-1H-pyrazole-4-carbaldehyde112758-40-4 6-Methylpyridazin-3(2H)-one13327-27-0 1-Methyl-2-imidazolecarboxaldehyde13750-81-7 3-Hydroxypentanedinitrile13880-89-2 2-Aminopyridine N-oxide14150-95-9 4-Methylpyrimidin-2-ol hydrochloride15231-48-8 2-Amino-3-hydroxypyridine16867-03-1 1-Methyl-1H-imidazole-4-carbaldehyde17289-26-8

Elsewhere

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