946136-72-7 Purity
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Specification
The molecular formula is C11H12N2O.
The PubChem CID is 70349.
The synonyms include 946-23-6, 2-Pyrazolin-5-one, 1-benzyl-3-methyl-, 1-Benzyl-3-methyl-1H-pyrazol-5(4H)-one, 1-benzyl-3-methyl-2-pyrazolin-5-on, and 2-benzyl-5-methyl-4H-pyrazol-3-one.
The molecular weight is 188.23 g/mol.
The IUPAC name is 2-benzyl-5-methyl-4H-pyrazol-3-one.
The InChI is InChI=1S/C11H12N2O/c1-9-7-11(14)13(12-9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
The InChIKey is MEDQPHZEAUFCTK-UHFFFAOYSA-N.
The canonical SMILES is CC1=NN(C(=O)C1)CC2=CC=CC=C2.
The CAS number is 946-23-6.
Yes, 1-Benzyl-3-methyl-2-pyrazolin-5-on is a canonicalized compound according to PubChem.