1-Benzyl-1H-pyrazole-4-carbaldehyde

C₁₁H₁₀N₂OCAS 63874-95-3186.21 g/mol

Open in Covalent MOL file

Aldehyde

Properties

Molecular formula: C₁₁H₁₀N₂O
Molar mass: 186.21 g/mol
Exact mass: 186.0793 Da
logP: 1.74Crippen estimate
Polar surface area: 34.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

63874-95-3

SMILES

C1=CC=C(C=C1)CN2C=C(C=N2)C=O

InChIKey

WOXHPHOZJMLUFE-UHFFFAOYSA-N

InChI

InChI=1S/C11H10N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2

Weigh it out

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Work with 1-Benzyl-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

1-Phenyl-1H-pyrazole-4-carbaldehyde54605-72-058 % similar 1-Ethyl-1H-pyrazole-4-carboxaldehyde304903-10-457 % similar 4-Iodo-1-(phenylmethyl)-1H-pyrazole50877-42-454 % similar 1-Benzyl-1H-pyrazole-4-boronic acid852362-22-250 % similar 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-45-147 % similar 1-Methyl-1H-pyrazole-4-carboxaldehyde25016-11-944 % similar 1-Benzyl-1H-indole-3-carbaldehyde10511-51-042 % similar Benzaldehyde100-52-741 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-[4-(1H-Imidazol-1-yl)phenyl]ethanone10041-06-2 6-Methoxy-1H-indole-3-acetonitrile23084-35-7 2-(5-Methoxy-1H-indol-3-yl)acetonitrile2436-17-1 6'-Methoxy-2,3'-bipyridyl381725-49-1 2-Naphthohydrazide39627-84-4 1-Naphthohydrazide43038-45-5 3-Acetyl-2-methyl-1,6-naphthyridine52816-65-6 1-Benzyl-1H-imidazole-5-carboxaldehyde85102-99-4

Elsewhere

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