Basic information
- CAS
85128-06-9- Standard SMILES
C=C(c1cc(Cl)ccc1OCC(O)CNC(C)(C)C)n1cccn1.O=C(O)C(=O)O- InChIKey
ZMMPEQDZWHSBCG-UHFFFAOYSA-N- Molecular formula
- C20H26ClN3O6
- Average molar mass
- 439.9 g/mol
- Monoisotopic mass
- 439.1510133
Names & identifiers
- Preferred name
- 2-Propanol, 3-(tert-butylamino)-1-(4-chloro-6-(1-(1H-pyrazol-1-yl)vinyl)phenoxy)-, oxalate
- IUPAC
- 1-(tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol;oxalic acid
Names & synonyms
3-(tert-Butylamino)-1-(4-chloro-6-(1-(1H-pyrazol-1-yl)vinyl)phenoxy)-2-propanol oxalate85128-06-92-Propanol, 3-(tert-butylamino)-1-(4-chloro-6-(1-(1H-pyrazol-1-yl)vinyl)phenoxy)-, oxalateRefChem:265978DTXSID001005538Oxalic acid--1-(tert-butylamino)-3-{4-chloro-2-[1-(1H-pyrazol-1-yl)ethen-1-yl]phenoxy}propan-2-ol (1/1)Oxalic acid--1-(tert-butylamino)-3-{4-chloro-2-[1-(1H-pyrazol-1-yl)ethenyl]phenoxy}propan-2-ol (1/1)
Database identifiers
- CAS
85128-06-9- PubChem CID
- 3069769
- DTXSID
DTXSID001005538
Properties
Computed structural properties
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 485
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…