1-Cyanoacetyl-3,5-dimethylpyrazole

C₈H₉N₃OCAS 36140-83-7163.18 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₈H₉N₃O
Molar mass: 163.18 g/mol
Exact mass: 163.0746 Da
logP: 1.05Crippen estimate
Polar surface area: 58.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 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

36140-83-7

SMILES

CC1=CC(=NN1C(=O)CC#N)C

InChIKey

DDWZYWSLHBDVGR-UHFFFAOYSA-N

InChI

InChI=1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile

Work with 1-Cyanoacetyl-3,5-dimethylpyrazole

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

3,5-Dimethyl-1H-pyrazole-1-carboxamide934-48-543 % similar 3,5-Dimethyl-1H-pyrazole-1-acetic acid16034-49-440 % similar 1,3,5-Trimethylpyrazole1072-91-936 % similar 1-(Hydroxymethyl)-3,5-dimethylpyrazole85264-33-136 % similar 3,5-Dimethyl-1-phenylpyrazole1131-16-435 % similar 2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethan-1-amine62821-88-935 % similar 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid81282-82-834 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Amino-1,3-dihydro-6-methyl-2H-benzimidazol-2-one67014-36-2 4-Methoxy-1H-indazol-3-amine886362-07-8

Elsewhere

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