Geometry & MOs

Info

ID:	314663
PubChem CID:	126622601
Reduced:	BrF4N4O5H17C22 (1)
Stoich.:	AB4C4D5E17F22 (1)
Weight, g/mol:	260.9749
ΔH_f, kcal/mol:	-344.23
Dipole, Da:	5.1
IP(EA), eV:	-9.42(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromo-3-carbamoyl-5-methylpyrazol-1-yl)acetic acid

Drug info:

PubChemData

Smile

CC(=O)N1C2=C(C=CC(=C2)Br)N(C1=O)CC(=O)N3CC[C@H]3C(=O)NC4=C(C(=CC=C4)OC(F)(F)F)F

DOS

IR

Vibrations