Geometry & MOs

Info

ID:	373591
PubChem CID:	131317615
Reduced:	BrClNSH2F3O4C6 (1)
Stoich.:	ABCDE2F3G4H6 (1)
Weight, g/mol:	217.121512
ΔH_f, kcal/mol:	-285.54
Dipole, Da:	4.04
IP(EA), eV:	-10.19(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[5-(aminomethyl)-2-ethyl-1H-pyrazol-3-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1=C(C(=C(NC1=O)OC(F)(F)F)Br)S(=O)(=O)Cl

DOS

IR

Vibrations