Basic information
- Standard SMILES
COc1ccc(COC(=O)C(CC(C)C)N(C(=O)OCC(Cl)(Cl)Cl)c2nn(C)cc2Br)cc1- InChIKey
YBIHVVNTDAVQQI-UHFFFAOYSA-N- Molecular formula
- C21H25BrCl3N3O5
- Average molar mass
- 585.7 g/mol
- Monoisotopic mass
- 583.00432
Names & identifiers
- Preferred name
- (4-Methoxyphenyl)methyl 2-[(4-bromo-1-methylpyrazol-3-yl)-(2,2,2-trichloroethoxycarbonyl)amino]-4-methylpentanoate
- IUPAC
- (4-methoxyphenyl)methyl 2-[(4-bromo-1-methylpyrazol-3-yl)-(2,2,2-trichloroethoxycarbonyl)amino]-4-methylpentanoate
Names & synonyms
SCHEMBL4702192
Database identifiers
- PubChem CID
- 22236149
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 647
Related reactions
2 records
Compound notes
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