Geometry & MOs

Info

ID:

296953

PubChem CID:

117602375

Reduced:

PS2O3N4C49H49 (1)

Stoich.:

AB2C3D4E49F49 (1)

Weight, g/mol:

434.186652

ΔHf, kcal/mol:

15.46

Dipole, Da:

8.46

IP(EA), eV:

 -8.07(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[5-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyridin-2-yl]-5-oxo-1H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile

Drug info:

PubChemData

Smile

CCCCCCCCC1=C(SC(=C1)C2=CC=C(C3=NSN=C23)C4=CC=C(C=C4)C=C(C#N)P(=O)(OCC)OCC)C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7

DOS

IR

Vibrations