1-Methyl-1H-pyrazole-4-carboxaldehyde

C₅H₆N₂OCAS 25016-11-9110.12 g/mol

Open in Covalent MOL file

Aldehyde

Properties

Molecular formula: C₅H₆N₂O
Molar mass: 110.12 g/mol
Exact mass: 110.0480 Da
Boiling point: 106–108 °C (at 20 Torr)
logP: 0.23Crippen estimate
Polar surface area: 34.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction88.6% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

25016-11-9

SMILES

Cn1cc(C=O)cn1

InChIKey

MYFZXSOYJVWTBL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

8 names

1H-Pyrazole-4-carboxaldehyde, 1-methyl-
Pyrazole-4-carboxaldehyde, 1-methyl-
4-Formyl-1-methylpyrazole
1-Methyl-4-pyrazolecarboxaldehyde
1-Methyl-4-formylpyrazole
1-Methyl-1H-pyrazole-4-carbaldehyde
1-Methyl-1H-pyrazol-4-carboxaldehyde
1-Methylpyrazole-4-carbaldehyde

Work with 1-Methyl-1H-pyrazole-4-carboxaldehyde

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

1-Ethyl-1H-pyrazole-4-carboxaldehyde304903-10-452 % similar 1-Phenyl-1H-pyrazole-4-carbaldehyde54605-72-048 % similar 1,4-Dimethylpyrazole1072-68-046 % similar 4-Bromo-1-methyl-1H-pyrazole15803-02-845 % similar 1-Methyl-4-iodo-1H-pyrazole39806-90-145 % similar 1-Methyl-1H-pyrazol-4-ylamine69843-13-645 % similar 1-Benzyl-1H-pyrazole-4-carbaldehyde63874-95-344 % similar 4-Chloro-1-methyl-1H-pyrazole-3-carbaldehyde175204-81-641 % 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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