4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid

C₂₄H₁₉N₃O₆CAS 328968-36-1445.43 g/mol

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Alkene Amide Carboxylic acid Hydrazone Lactam Nitro

Properties

Molecular formula: C₂₄H₁₉N₃O₆
Molar mass: 445.43 g/mol
Exact mass: 445.1274 Da
Melting point: 224–226 °C
logP: 4.98Crippen estimate
Polar surface area: 126.3 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5

Hazards

Warning

H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

328968-36-1

SMILES

CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1

InChIKey

HEKJYZZSCQBJGB-UHFFFAOYSA-N

InChI

InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12H,1-3H3,(H,29,30)

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Names and synonyms

3 names

Benzoic acid, 4-[4-[[5-(4,5-dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
C 646
4-(4-((5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl)methylene)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzoic acid

Work with 4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid

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

3-Methyl-4-nitrobenzoic acid3113-71-141 % similar 4-Methyl-3-nitrobenzoic acid96-98-041 % similar 4-(Acetylamino)-3-nitrobenzoic acid1539-06-636 % similar 4-Hydroxy-3-nitrobenzoic acid616-82-036 % similar 4-Chloro-3-nitrobenzoic acid96-99-136 % similar Eltrombopag496775-61-235 % similar 3,4-Dinitrobenzoic acid528-45-035 % similar 4-Iodo-3-nitrobenzoic acid35674-27-235 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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