5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
Basic information
- CAS
5844-03-1- Standard SMILES
COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc(Br)c1OC- InChIKey
CXNUJQORBQTHPV-VZUCSPMQSA-N- Molecular formula
- C17H16BrN5O3
- Average molar mass
- 418.2 g/mol
- Monoisotopic mass
- 417.04365
Names & identifiers
- Preferred name
- 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
- IUPAC
- 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
Names & synonyms
5844-03-1AG-205/369570955-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrileCambridge id 5844031DTXSID40415311STK374552AKOS000544616SR-01000407925SR-01000407925-15-Amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethen-1-yl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile5-amino-3-[2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanovinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
Show more names
N-[4-[[4-(Diethylamino)phenyl][4-[N-butyl-N-(2-sodiosulfoethyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-(2-sulfonatoethyl)-1-butanaminium
Database identifiers
- CAS
5844-03-1- PubChem CID
- 5286802
- DTXSID
DTXSID40415311- EC Number
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 612
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Compound notes
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