Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCc2cn(-c3ccc(C#N)cc3)nc2CC1- InChIKey
NCBMLYMGSJDNIV-UHFFFAOYSA-N- Molecular formula
- C19H22N4O2
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.17427596
Names & identifiers
- Preferred name
- 1,1-Dimethylethyl 2-(4-cyanophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(2H)-carboxylate
- IUPAC
- tert-butyl 2-(4-cyanophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
Names & synonyms
SCHEMBL1171162NCBMLYMGSJDNIV-UHFFFAOYSA-N1,1-Dimethylethyl 2-(4-cyanophenyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(2H)-carboxylate
Database identifiers
- PubChem CID
- 66930765
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 71.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 527
Related reactions
6 records
Compound notes
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