Basic information
- Standard SMILES
CC(C)(C)OC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(-n3cccn3)cc2)c1- InChIKey
LYGOPUNMRQOXLA-BJMVGYQFSA-N- Molecular formula
- C20H21N3O4S
- Average molar mass
- 399.5 g/mol
- Monoisotopic mass
- 399.12527733
Names & identifiers
- Preferred name
- (E)-3-[1-(4-Pyrazol-1-yl-benzenesulfonyl)-1H-pyrrol-3-yl]-acrylic acid tert-butyl ester
- IUPAC
- tert-butyl (E)-3-[1-(4-pyrazol-1-ylphenyl)sulfonylpyrrol-3-yl]prop-2-enoate
Names & synonyms
SCHEMBL296326LYGOPUNMRQOXLA-BJMVGYQFSA-N(E)-3-[1-(4-Pyrazol-1-yl-benzenesulfonyl)-1H-pyrrol-3-yl]-acrylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 66646252
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 673
Related reactions
4 records
Compound notes
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