2,4-Dihydro-2-(4-nitrophenyl)-5-(1-pyrrolidinyl)-3H-pyrazol-3-one

C13H14N4O3CAS 30818-17-8274.28 g/mol

Open in Covalent MOL file
ONNNN+OO−
AmideAmidineHydrazoneLactamNitro

Properties

Molecular formula
C13H14N4O3
Molar mass
274.28 g/mol
Exact mass
274.1066 Da
logP
1.74Crippen estimate
Polar surface area
79.0 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 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
30818-17-8
SMILES
O=C1CC(N2CCCC2)=NN1c1ccc([N+](=O)[O-])cc1
InChIKey
GMXRVALYFNKUTQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N4O3/c18-13-9-12(15-7-1-2-8-15)14-16(13)10-3-5-11(6-4-10)17(19)20/h3-6H,1-2,7-9H2

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Names and synonyms

6 names
  • 3H-Pyrazol-3-one, 2,4-dihydro-2-(4-nitrophenyl)-5-(1-pyrrolidinyl)-
  • 2-Pyrazolin-5-one, 1-(p-nitrophenyl)-3-(1-pyrrolidinyl)-
  • 1-(p-Nitrophenyl)-3-pyrrolidino-5-pyrazolone
  • 1-(4-Nitrophenyl)-3-pyrrolidino-2-pyrazolin-5-one
  • 2-(4-Nitro-phenyl)-5-pyrrolidin-1-yl-2,4-dihydro-pyrazol-3-one
  • 2-(4-Nitrophenyl)-5-pyrrolidin-1-yl-4H-pyrazol-3-one

Work with 2,4-Dihydro-2-(4-nitrophenyl)-5-(1-pyrrolidinyl)-3H-pyrazol-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

1-(4-Nitrophenyl)-3-methyl-5-pyrazolone6402-09-164 % similar 1-(4-Nitrophenyl)piperidin-2-one38560-30-454 % similar 1-(4-Nitrophenyl)piperidine6574-15-849 % similar 2-Chloro-N-methyl-N-(4-nitro-phenyl)-acetamide2653-16-946 % similar Picrolonic acid550-74-343 % similar 4-Nitro-N,N-bis(4-nitrophenyl)benzenamine20440-93-142 % similar 3,3-Dichloro-1-(4-nitrophenyl)-2-piperidinone881386-01-242 % similar 4-(4-Nitrophenyl)morpholine10389-51-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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