Geometry & MOs

Info

ID:	325179
PubChem CID:	126681810
Reduced:	N4O4C17H20 (1)
Stoich.:	A4B4C17D20 (1)
Weight, g/mol:	306.109231
ΔH_f, kcal/mol:	-110.57
Dipole, Da:	7.48
IP(EA), eV:	-9.69(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-ethyl-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-amine

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)C(=O)O)C2=CC=CC(=C2)/C(=N\C(=O)OC(C)(C)C)/N

DOS

IR

Vibrations