Basic information
- CAS
492426-74-1- Standard SMILES
N#CC1=C(N)C(C#N)(C#N)C(c2cn(Cc3ccc(Br)cc3)nc2-c2ccccc2)C2CCCC=C12- InChIKey
LRPAIYCBRLCAFC-UHFFFAOYSA-N- Molecular formula
- C29H23BrN6
- Average molar mass
- 535.4 g/mol
- Monoisotopic mass
- 534.11676
Names & identifiers
- Preferred name
- 2-amino-4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
- IUPAC
- 2-amino-4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
- English name
- 2-amino-4-[1-(4-bromobenzyl)-3-phenyl-1H-pyrazol-4-yl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
- Molecular formula
- C29H23BrN6
- Molecular weight
- 535.44
Names & synonyms
2-amino-4-[1-[(4-bromophenyl)methyl]-3-phenylpyrazol-4-yl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile2-amino-4-[1-(4-bromobenzyl)-3-phenyl-1H-pyrazol-4-yl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrileAK-968/41021258STL402119AKOS0039191562-amino-4-[1-(4-bromobenzyl)-3-phenyl-1H-pyrazol-4-yl]-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile2-amino-4-{1-[(4-bromophenyl)methyl]-3-phenyl-1H-pyrazol-4-yl}-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile492426-74-11,3,3(4H)-Naphthalenetricarbonitrile, 2-amino-4-[1-[(4-bromophenyl)methyl]-3-phenyl-1H-pyrazol-4-yl]-4a,5,6,7-tetrahydro-
Database identifiers
- CAS
492426-74-1- PubChem CID
- 3484567
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Boiling point
- 828.5 · 828.5±65.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 3.35 · 3.35±0.60(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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