Geometry & MOs

Info

ID:	154000
PubChem CID:	56313360
Reduced:	FO2N4C24H25 (1)
Stoich.:	AB2C4D24E25 (1)
Weight, g/mol:	422.229346
ΔH_f, kcal/mol:	-26.61
Dipole, Da:	5.93
IP(EA), eV:	-8.5(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations