1,1-Dimethylethyl 4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]benzoate

C24H27N3O4CAS 111812-58-9421.50 g/mol

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NNONOOO
EsterEtherOxime

Properties

Molecular formula
C24H27N3O4
Molar mass
421.50 g/mol
Exact mass
421.2002 Da
Melting point
102 °C
logP
5.03Crippen estimate
Polar surface area
74.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7

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
111812-58-9
SMILES
Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1
InChIKey
YYJNOYZRYGDPNH-UHFFFAOYSA-N
InChI
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3

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Names and synonyms

2 names
  • Benzoic acid, 4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]-, 1,1-dimethylethyl ester
  • Benzoic acid, 4-(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methyleneaminooxymethyl-, 1,1-dimethylethyl ester

Work with 1,1-Dimethylethyl 4-[[[[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylene]amino]oxy]methyl]benzoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fenpyroximate134098-61-6Defined stereoisomer

Similar compounds

tert-Butyl 4-(bromomethyl)benzoate108052-76-237 % similar tert-Butyl 4-(chloromethyl)benzoate121579-86-037 % similar 1,1-Dimethylethyl 4-methylbenzoate13756-42-835 % similar tert-Butyl 4-aminobenzoate18144-47-334 % similar tert-Butyl 4-iodobenzoate120363-13-532 % similar 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-332 % similar 4-(tert-Butoxycarbonyl)phenylboronic acid850568-54-631 % similar Methyl 4-benzyloxybenzoate32122-11-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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