Geometry & MOs

Info

ID:	154175
PubChem CID:	56313578
Reduced:	O2F4N4H22C25 (1)
Stoich.:	A2B4C4D22E25 (1)
Weight, g/mol:	449.165029
ΔH_f, kcal/mol:	-175.19
Dipole, Da:	6.87
IP(EA), eV:	-9.16(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)/C=C/C2=CC(=C(C=C2)OC3=CN=CC=C3)F)C4=NC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations