4-Chloro-1-methyl-1H-pyrazole-3-carbaldehyde

C₅H₅ClN₂OCAS 175204-81-6144.56 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide

Properties

Molecular formula: C₅H₅ClN₂O
Molar mass: 144.56 g/mol
Exact mass: 144.0090 Da
logP: 0.89Crippen estimate
Polar surface area: 34.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175204-81-6

SMILES

Cn1cc(Cl)c(C=O)n1

InChIKey

MLGDASSMRFJUMZ-UHFFFAOYSA-N

InChI

InChI=1S/C5H5ClN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.98 (s, 1H), 7.61 (s, 1H), 3.65 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 192.1, 147.1, 130.0, 112.7, 33.2.

[M + H]+

[M + H]+ Calcd for C5H6ClN2O 145.0163

[M + Na]+

[M + Na]+ Calcd for C5H5ClN2NaO 166.9983

[M − H]−

[M − H]− Calcd for C5H4ClN2O 143.0018

Elemental analysis

Anal. Calcd for C5H5ClN2O: C, 41.54; H, 3.49; N, 19.38.

Weigh it out

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

Names and synonyms

3 names

4-Chloro-1-methyl-1H-pyrazole-3-carboxaldehyde
1H-Pyrazole-3-carboxaldehyde, 4-chloro-1-methyl-
4-Chloro-1-methylpyrazole-3-carboxaldehyde

Work with 4-Chloro-1-methyl-1H-pyrazole-3-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

1-Methyl-1H-pyrazole-4-carboxaldehyde25016-11-941 % similar 6-Chloro-2-methyl-2H-indazol-5-amine1893125-36-437 % similar 3,5-Dichloro-4-formyl pyridine136590-83-535 % similar 1-Methyl-1H-indazole-3-carboxaldehyde4002-83-935 % similar 3-Chloro-pyrazine-2-carbaldehyde121246-96-634 % similar 2,6-Dichlorobenzaldehyde83-38-533 % similar 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde27006-76-433 % similar 1-Methyl-1H-imidazole-4-carbaldehyde17289-26-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloro-5-methoxypyridazine123696-02-6 3-Chloro-6-methoxypyridazine1722-10-7 6-Chloro-4-methyl-2H-pyridazin-3-one1834-27-1 2-Chloro-4-methoxypyrimidine22536-63-6 2-Chloro-5-methoxypyrimidine22536-65-8 4-Chloro-6-methoxypyrimidine26452-81-3 2-Chloro-6-methoxypyrazine33332-30-8 2-Amino-3-hydroxy-5-chloropyridine40966-87-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook