Geometry & MOs

Info

ID:	448422
PubChem CID:	135290777
Reduced:	O7F10N10C51H60 (1)
Stoich.:	A7B10C10D51E60 (1)
Weight, g/mol:	258.041625
ΔH_f, kcal/mol:	-633.71
Dipole, Da:	4.91
IP(EA), eV:	-8.33(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

Smile

CC(C)([C@@H](CN[C@@H](CC1=CC=C(C=C1)C#CC2=CN=C(C=C2)N3CCN(CC3)C4COC4)[C@H](CN(CC5=C(C=C(C=C5F)C6=NN(C=C6)C(F)F)F)NC(=O)[C@H](C(C)(C)C(F)(F)F)NC(=O)OC)O)NC(=O)OC)C(F)(F)F

DOS

IR

Vibrations