chempirical

1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one

C10H7F3N2OCAS 321-07-3228.17 g/mol

Open in Covalent MOL file
NNOFFF
Alkyl halideAmideHydrazoneLactam

Properties

Molecular formula
C10H7F3N2O
Molar mass
228.17 g/mol
Exact mass
228.0510 Da
logP
2.34Crippen estimate
Polar surface area
32.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
321-07-3
SMILES
C1C(=NN(C1=O)C2=CC=CC=C2)C(F)(F)F
InChIKey
GLGRRRKQSFURGD-UHFFFAOYSA-N
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-5H,6H2

Weigh it out

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

Names and synonyms

1 names
  • 1-Phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one

Work with 1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-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

Mci-18689-25-856 % similar 1-Phenyl-3-carboxy-5-pyrazolone119-18-652 % similar 1-Methyl-3-trifluoromethyl-2-pyrazolin-5-one1481-02-349 % similar 1-Phenyl-3-carbethoxy-5-pyrazolone89-33-847 % similar 4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-740 % similar 3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-one90-31-340 % similar 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone13024-90-340 % similar 1-p-Tolyl-3-methyl-5-pyrazolone86-92-040 % similar

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

Same formula

2-Cyano-N-[4-(trifluoromethyl)phenyl]acetamide24522-30-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook