Geometry & MOs

Info

ID:	196542
PubChem CID:	78846684
Reduced:	O3N4C24H30 (1)
Stoich.:	A3B4C24D30 (1)
Weight, g/mol:	307.14331
ΔH_f, kcal/mol:	-52.62
Dipole, Da:	1.38
IP(EA), eV:	-8.86(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]butanenitrile

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C(=CC(=N2)C3=CC=CC=C3)C(=O)OCC4CN(CCO4)CC(C)C)C

DOS

IR

Vibrations