chempirical

4-Methyl-1-phenylpyrazolidin-3-one

C10H12N2OCAS 2654-57-1176.22 g/mol

Open in Covalent MOL file
NNHO
AmideLactamTertiary amine

Properties

Molecular formula
C10H12N2O
Molar mass
176.22 g/mol
Exact mass
176.0950 Da
Melting point
142.5–143 °C
logP
2.01Crippen estimate
Polar surface area
35.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P316, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P405, P501

Identifiers

CAS number
2654-57-1
SMILES
CC1CN(c2ccccc2)N=C1O
InChIKey
ZZEYCGJAYIHIAZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)

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Names and synonyms

9 names
  • 4-Methyl-1-phenyl-3-pyrazolidone
  • 3-Pyrazolidinone, 4-methyl-1-phenyl-
  • 4-Methyl-1-phenyl-3-pyrazolidinone
  • Phenidone B
  • 1-Phenyl-4-methyl-3-pyrazolidone
  • 1-Phenyl-4-methyl-3-oxopyrazolidine
  • 1-Phenyl-4-methyl-3-pyrazolidinone
  • NSC 96628
  • 4-Methyl-1-phenyl-4,5-dihydro-1H-pyrazol-3-ol

Work with 4-Methyl-1-phenylpyrazolidin-3-one

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

Phenidone92-43-344 % similar 1-Phenyl-4,4-dimethyl-3-pyrazolidone2654-58-243 % similar Dimezone S13047-13-739 % similar 3-Methyloxindole1504-06-938 % similar Akardite II13114-72-235 % similar N,N-Bis(1-methylethyl)benzenamine4107-98-633 % similar Dibenzoylhydrazine787-84-833 % similar Carbetamide16118-49-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,2,3,4-Tetrahydroisoquinoline-3-carboxamide112794-29-3 1H-Benzimidazole-2-propanol2403-66-9 6-(Pyrrolidin-1-yl)pyridine-3-carbaldehyde261715-39-3 1-Acetyl-5-amino-2,3-dihydro-(1H)-indole4993-96-8 Serotonin50-67-9 3-Phenylpiperazin-2-one5368-28-5 3-Dimethylamino-1-(3-pyridyl)-2-propen-1-one55314-16-4 4,5-Dihydro-4,4-dimethyl-2-(3-pyridyl)oxazole68981-86-2

Elsewhere

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