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4-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrole-2-carbaldehyde (HCID 22561960)|Huagongshe
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Compound
4-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrole-2-carbaldehyde
HCID
22561960
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Reactions
Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
Cc1c(C(=O)N2CC(C)NC(C)C2)c[nH]c1C=O
InChIKey
HOXSRGZQIZSVQS-UHFFFAOYSA-N
Molecular formula
C13H19N3O2
Average molar mass
249.31 g/mol
Monoisotopic mass
249.14772686
Names & identifiers
Preferred name
4-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrole-2-carbaldehyde
IUPAC
4-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrole-2-carbaldehyde
Names & synonyms
SCHEMBL6323380
Database identifiers
PubChem CID
22561960
Properties
Computed structural properties
XLogP
0.5
Topological polar surface area
65.2 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
18
Formal charge
0
Complexity
324
Show all 8
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Related reactions
8 records
New reaction record
All
As reactant
As product
As reagent
As catalyst
As solvent
HRID
141644
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID
306563
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID
663434
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID
805584
As reactant
Test data from https://doi.org/10.1039/C8SC04228D
HRID
955628
As reactant
Validation data from https://doi.org/10.1039/C8SC04228D
HRID
1125690
As product
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID
1213775
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID
2132023
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (4/10)
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Compound notes
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