4-(4-bromo-2-fluorobenzyl)-3-n-butyl-1-(2-chloro-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid
Basic information
- Standard SMILES
CCCCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)O)c1Cc1ccc(Br)cc1F- InChIKey
LZCYOLGCRKOIOB-UHFFFAOYSA-N- Molecular formula
- C21H18BrClFN3O4
- Average molar mass
- 510.7 g/mol
Names & identifiers
- Preferred name
- 4-(4-bromo-2-fluorobenzyl)-3-n-butyl-1-(2-chloro-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid
- IUPAC
- 4-[(4-bromo-2-fluorophenyl)methyl]-3-butyl-1-(2-chloro-5-nitrophenyl)pyrazole-5-carboxylic acid
Names & synonyms
SCHEMBL9593726LZCYOLGCRKOIOB-UHFFFAOYSA-N4-(4-bromo-2-fluorobenzyl)-3-n-butyl-1-(2-chloro-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid
Database identifiers
- PubChem CID
- 19783208
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 642
Related reactions
1 records
Compound notes
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