4-Chloro-3-(4-(4-(dimethylamino)benzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
Basic information
- CAS
65036-66-0- Standard SMILES
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)/C1=C\c1ccc(N(C)C)cc1- InChIKey
CJLLDOWWBVHSAO-YBEGLDIGSA-N- Molecular formula
- C19H18ClN3O4S
- Average molar mass
- 419.9 g/mol
- Monoisotopic mass
- 419.0706549
Names & identifiers
- Preferred name
- 4-Chloro-3-(4-(4-(dimethylamino)benzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
- IUPAC
- 4-chloro-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Names & synonyms
4-Chloro-3-(4-(4-(dimethylamino)benzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid4-chloro-3-{4-[4-(dimethylamino)benzylidene]-3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl}benzenesulfonic acidSCHEMBL66554744-chloro-3-(4-{[4-(dimethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
Database identifiers
- CAS
65036-66-0- PubChem CID
- 6916802
- Nikkaji
- J286.632C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 98.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 767
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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