Geometry & MOs

Info

ID:	448415
PubChem CID:	135290724
Reduced:	O8F10N10C55H66 (1)
Stoich.:	A8B10C10D55E66 (1)
Weight, g/mol:	272.057276
ΔH_f, kcal/mol:	-733.02
Dipole, Da:	6.47
IP(EA), eV:	-8.3(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(2,2-difluoroethyl)pyrazol-3-yl]-2,6-difluorobenzaldehyde

Drug info:

Smile

CC(C)(C)OC(=O)N1C2CCC1CN(C2)C3=NC=C(C=C3)C#CC4=CC=C(C=C4)C[C@@H]([C@H](CN(CC5=C(C=C(C=C5F)C6=CN(N=C6)C(F)F)F)NC(=O)[C@H](C(C)(C)C(F)(F)F)NC(=O)OC)O)NC[C@H](C(C)(C)C(F)(F)F)NC(=O)OC

DOS

IR

Vibrations