1-tert-butyl 4-ethyl 1H-pyrazole-1,4-dicarboxylate
Basic information
- CAS
405103-00-6- Standard SMILES
CCOC(=O)c1cnn(C(=O)OC(C)(C)C)c1- InChIKey
OHJCPQXLPDDCRI-UHFFFAOYSA-N- Molecular formula
- C11H16N2O4
- Average molar mass
- 240.26 g/mol
- Monoisotopic mass
- 240.111007
Names & identifiers
- Preferred name
- 1-tert-butyl 4-ethyl 1H-pyrazole-1,4-dicarboxylate
- IUPAC
- 1-O-tert-butyl 4-O-ethyl pyrazole-1,4-dicarboxylate
- English name
- 1-tert-butyl 4-ethyl 1H-pyrazole-1,4-dicarboxylate
- Molecular formula
- C11H16N2O4
- Molecular weight
- 240.26
Names & synonyms
405103-00-61-tert-butyl 4-ethyl 1H-pyrazole-1,4-dicarboxylate1H-Pyrazole-1,4-dicarboxylic acid, 1-(1,1-dimethylethyl) 4-ethyl ester1-O-tert-butyl 4-O-ethyl pyrazole-1,4-dicarboxylate1-(Tert-butyl) 4-ethyl 1H-pyrazole-1,4-dicarboxylate1-tert-butyl4-ethyl1H-pyrazole-1,4-dicarboxylateSCHEMBL1843388DTXSID30732948OHJCPQXLPDDCRI-UHFFFAOYSA-NMFCD22989199DB-132157EN300-175688
Show more names
1-t-Butyl 4-ethyl 1H-pyraZole-1,4-dicarboxylateethyl 1-(tert-butoxycarbonyl)pyrazole-4-carboxylateethyl 1-(tert-butyloxycarbonyl )pyrazole-4-carboxylateethyl 1-(tert-butyloxycarbonyl)pyrazole-4-carboxylate"1-Tert-butyl 4-ethyl 1H-pyrazole-1,4-dicarboxylate"1-(1,1-Dimethylethyl) 4-ethyl 1H-pyrazole-1,4-dicarboxylate; 1-(tert-Butoxycarbonyl)pyrazole-4-carboxylic acid ethyl ester; 1-tert-Butyl 4-ethyl 1H-pyrazole-1,4-dicarboxylate
Database identifiers
- CAS
405103-00-6- PubChem CID
- 59778654
- DTXSID
DTXSID30732948
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 70.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Boiling point
- 326.8 · 326.8±34.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- -3.19 · -3.19±0.12(Predicted)
Chemistry & industry
Applications
Uses1-tert-Butyl 4-Ethyl 1H-Pyrazole-1,4-dicarboxylate is used in the preparation of an optically active tetrahydronaphthalene derivative as C5a receptor antagonist towards the treatment of autoimmune diseases, allergy, etc.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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