Geometry & MOs

Info

ID:	243806
PubChem CID:	99239740
Reduced:	BrN3O3C18H20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	405.0688
ΔH_f, kcal/mol:	-58.81
Dipole, Da:	3.97
IP(EA), eV:	-9.2(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S)-3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-3-(4-methylphenyl)propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H](CC(=O)OC)NC(=O)C2=NNC(=C2Br)C3CC3

DOS

IR

Vibrations