5-amino-3-[1-cyano-2-(2,6-dichlorophenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
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Basic information
- CAS
746604-47-7- Standard SMILES
N#C/C(=C\c1c(Cl)cccc1Cl)c1nn(-c2ccccc2)c(N)c1C#N- InChIKey
QYHBFRXAEIMVEP-FMIVXFBMSA-N- Molecular formula
- C19H11Cl2N5
- Average molar mass
- 380.2 g/mol
Names & identifiers
- Preferred name
- 5-amino-3-[1-cyano-2-(2,6-dichlorophenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
- IUPAC
- 5-amino-3-[(Z)-1-cyano-2-(2,6-dichlorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
- English name
- 5-amino-3-[1-cyano-2-(2,6-dichlorophenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
- Molecular formula
- C19H11Cl2N5
- Molecular weight
- 380.23
Names & synonyms
5-amino-3-[1-cyano-2-(2,6-dichlorophenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrileSCHEMBL129317675-amino-3-[(Z)-1-cyano-2-(2,6-dichlorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrileAB00088033-01AG-690/36873003
Database identifiers
- CAS
746604-47-7
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 616
Physicochemical properties
- Boiling point
- 625.822 · 625.822±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.371 · 1.371±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 0.287 · 0.287±0.70(predicted)
Related reactions
0 records
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Compound notes
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