Basic information
- Standard SMILES
CCOC(=O)c1cnn(CC#Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1- InChIKey
JQJVVPPWWHBAEG-UHFFFAOYSA-N- Molecular formula
- C28H25ClN4O5
- Average molar mass
- 533 g/mol
- Monoisotopic mass
- 532.1513476
Names & identifiers
- Preferred name
- 1-[3-(4-{4-[1-(2-Chloro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-phenyl)-prop-2-ynyl]-1H-pyrazole-4-carboxylic acid ethyl ester
- IUPAC
- ethyl 1-[3-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]prop-2-ynyl]pyrazole-4-carboxylate
Names & synonyms
SCHEMBL3159463JQJVVPPWWHBAEG-UHFFFAOYSA-N1-[3-(4-{4-[1-(2-Chloro-phenyl)-ethoxycarbonylamino]-3-methyl-isoxazol-5-yl}-phenyl)-prop-2-ynyl]-1H-pyrazole-4-carboxylic acid ethyl ester
Database identifiers
- PubChem CID
- 68533606
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 870
Related reactions
2 records
Compound notes
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