3-Methyl-1H-pyrazole-4-carbaldehyde

C₅H₆N₂OCAS 112758-40-4110.12 g/mol

Open in Covalent MOL file

Aldehyde

Properties

Molecular formula: C₅H₆N₂O
Molar mass: 110.12 g/mol
Exact mass: 110.0480 Da
logP: 0.53Crippen estimate
Polar surface area: 45.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed88.6% of notifiers
H315 Causes skin irritation13.6% of notifiers
H319 Causes serious eye irritation13.6% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

112758-40-4

SMILES

CC1=C(C=NN1)C=O

InChIKey

NWDMGTFNIOCVDU-UHFFFAOYSA-N

InChI

InChI=1S/C5H6N2O/c1-4-5(3-8)2-6-7-4/h2-3H,1H3,(H,6,7)

Weigh it out

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

Work with 3-Methyl-1H-pyrazole-4-carbaldehyde

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

3-Phenyl-1H-pyrazole-4-carbaldehyde26033-20-547 % similar 3-(4-Methoxyphenyl)-1H-pyrazole-4-carbaldehyde199682-73-044 % similar 3-(4-Fluorophenyl)-1H-pyrazole-4-carboxaldehyde306936-57-243 % similar 3-(4-Chlorophenyl)-1H-pyrazole-4-carbaldehyde350997-67-043 % similar 1H-Indazole-4-carboxaldehyde669050-70-843 % similar 3-(Thiophen-2-yl)-1H-pyrazole-4-carbaldehyde26033-27-242 % similar 3-Methyl-1H-pyrazole-4-carboxylic acid40704-11-840 % similar 5-Methyl-1H-imidazole-4-carbaldehyde68282-53-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 5-Methylpyrimidin-4-ol17758-52-0

Elsewhere

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