(4E)-4-[aziridin-1-yl(methylsulfanyl)methylidene]-5-(4-bromophenyl)-2-phenylpyrazol-3-one
Basic information
- CAS
61254-31-7- Standard SMILES
CS/C(=C1/C(=O)N(c2ccccc2)N=C1c1ccc(Br)cc1)N1CC1- InChIKey
RKIBAYFFGSATFI-KNTRCKAVSA-N- Molecular formula
- C19H16BrN3OS
- Average molar mass
- 414.3 g/mol
- Monoisotopic mass
- 413.01975
Names & identifiers
- Preferred name
- (4E)-4-[aziridin-1-yl(methylsulfanyl)methylidene]-5-(4-bromophenyl)-2-phenylpyrazol-3-one
- IUPAC
- (4E)-4-[aziridin-1-yl(methylsulfanyl)methylidene]-5-(4-bromophenyl)-2-phenylpyrazol-3-one
Names & synonyms
NSC26999561254-31-7DTXSID30418452NSC-269995(4E)-4-[(Aziridin-1-yl)(methylsulfanyl)methylidene]-5-(4-bromophenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
Database identifiers
- CAS
61254-31-7- PubChem CID
- 5358656
- DTXSID
DTXSID30418452- Nikkaji
- J1.179.711C
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 61 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 587
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Compound notes
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