Geometry & MOs

Info

ID:	141026
PubChem CID:	52805476
Reduced:	BrON3C20H24 (1)
Stoich.:	ABC3D20E24 (1)
Weight, g/mol:	401.11028
ΔH_f, kcal/mol:	17.51
Dipole, Da:	6.08
IP(EA), eV:	-9.09(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-[(3R)-3-[(4-methylphenyl)methyl]piperidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[C@@H]2CCCN(C2)C(=O)C3=NNC(=C3Br)C4CC4

DOS

IR

Vibrations