Geometry & MOs

Info

ID:	131298
PubChem CID:	51187621
Reduced:	ON6C22H22 (1)
Stoich.:	AB6C22D22 (1)
Weight, g/mol:	389.173942
ΔH_f, kcal/mol:	106.66
Dipole, Da:	6.95
IP(EA), eV:	-8.85(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=CC=C2)C)CN(C)C(=O)C3=NN(N=C3)C4=CC=CC=C4

DOS

IR

Vibrations