Basic information
- Standard SMILES
CCCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nn(-c2ccc(C(=O)O)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl- InChIKey
KTBLGRKZERJEIF-UHFFFAOYSA-N- Molecular formula
- C33H31Cl3N4O4
- Average molar mass
- 654 g/mol
Names & identifiers
- Preferred name
- 4-(3-(Butyl(3,4-dichlorobenzyl)carbamoyl)-4-chloro-5-methyl-1H-pyrazol-1-yl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoic acid
- IUPAC
- 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoic acid
Names & synonyms
SCHEMBL14061013KTBLGRKZERJEIF-UHFFFAOYSA-N4-(3-(Butyl(3,4-dichlorobenzyl)carbamoyl)-4-chloro-5-methyl-1H-pyrazol-1-yl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzoic acid
Database identifiers
- PubChem CID
- 71062152
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
1 records
Compound notes
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