chempirical

Pyr-41

C17H13N3O7CAS 418805-02-4371.31 g/mol

Open in Covalent MOL file
OONHNON+OO−OO
AlkeneAmideEsterLactamNitro

Properties

Molecular formula
C17H13N3O7
Molar mass
371.31 g/mol
Exact mass
371.0753 Da
logP
1.83Crippen estimate
Polar surface area
132.0 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
5

Identifiers

CAS number
418805-02-4
SMILES
CCOC(=O)c1ccc(N2NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIKey
ARGIPZKQJGFSGQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)

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Names and synonyms

2 names
  • Benzoic acid, 4-[4-[(5-nitro-2-furanyl)methylene]-3,5-dioxo-1-pyrazolidinyl]-, ethyl ester
  • PYR 41

Work with Pyr-41

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

Ethyl 4-nitrobenzoate99-77-446 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-242 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-641 % similar Ethyl 4-fluoro-3-nitrobenzoate367-80-639 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-139 % similar Ethyl 3,5-dinitrobenzoate618-71-339 % similar Ethyl m-nitrobenzoate618-98-439 % similar Ethyl 4-(dimethylamino)benzoate10287-53-339 % similar

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

Elsewhere

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