Geometry & MOs

Info

ID:	73384
PubChem CID:	48417579
Reduced:	O3N5H15C16 (1)
Stoich.:	A3B5C15D16 (1)
Weight, g/mol:	305.102508
ΔH_f, kcal/mol:	-20.52
Dipole, Da:	1.58
IP(EA), eV:	-8.42(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[3-(pyrimidin-2-ylamino)benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2CC(CC2=O)C(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations