1-(2,4,6-Trichlorophenyl)-3-(2-chloro-5-nitroanilino)-5-pyrazolinone

C15H8Cl4N4O3CAS 30707-68-7434.05 g/mol

Open in Covalent MOL file
ONN+OO−ClHNNClClCl
AmideAmidineAryl halideLactamNitro

Properties

Molecular formula
C15H8Cl4N4O3
Molar mass
434.05 g/mol
Exact mass
431.9351 Da
Melting point
274–278 °C
logP
5.18Crippen estimate
Polar surface area
87.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
30707-68-7
SMILES
O=C1CC(=Nc2cc([N+](=O)[O-])ccc2Cl)NN1c1c(Cl)cc(Cl)cc1Cl
InChIKey
KONNKNHQEUEYPZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H8Cl4N4O3/c16-7-3-10(18)15(11(19)4-7)22-14(24)6-13(21-22)20-12-5-8(23(25)26)1-2-9(12)17/h1-5H,6H2,(H,20,21)

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Names and synonyms

5 names
  • 3H-Pyrazol-3-one, 5-[(2-chloro-5-nitrophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-
  • 2-Pyrazolin-5-one, 3-(2-chloro-5-nitroanilino)-1-(2,4,6-trichlorophenyl)-
  • 5-[(2-Chloro-5-nitrophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-3H-pyrazol-3-one
  • 3-(2-Chloro-5-nitroanilino)-1-(2,4,6-trichlorophenyl)pyrazolone
  • 1-(2′,4′,6′-Trichlorophenyl)-3-(2′-chloro-5′-nitroanilino)-5-pyrazolone

Work with 1-(2,4,6-Trichlorophenyl)-3-(2-chloro-5-nitroanilino)-5-pyrazolinone

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-(2,4,6-Trichlorophenyl)-3-(2-chloro-5-aminoanilino)-5-pyrazolinone53411-33-968 % similar 1-(2,4,6-Trichlorophenyl)-3-amino-5-pyrazolone27241-31-247 % similar 2-Chloro-5-nitrobenzoic acid2516-96-341 % similar 2-Chloro-4-nitrobenzoic acid99-60-541 % similar 1,2-Dichloro-4-nitrobenzene99-54-740 % similar 2-Chloro-5-nitrobenzoyl chloride25784-91-239 % similar 2-Chloro-4-nitrobenzoyl chloride7073-36-139 % similar 2-Chloro-4-nitrobenzhydrazide67345-78-239 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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