Geometry & MOs

Info

ID:	69174
PubChem CID:	46530293
Reduced:	BrNO3C21H26 (1)
Stoich.:	ABC3D21E26 (1)
Weight, g/mol:	417.130026
ΔH_f, kcal/mol:	-154.24
Dipole, Da:	6.97
IP(EA), eV:	-9.14(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-methyl-4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)OC)NC(=O)CC23CC4CC(C2)CC(C4)(C3)Br

DOS

IR

Vibrations