Geometry & MOs

Info

ID:	445182
PubChem CID:	135264790
Reduced:	ON7C23H23 (1)
Stoich.:	AB7C23D23 (1)
Weight, g/mol:	444.202222
ΔH_f, kcal/mol:	150.65
Dipole, Da:	5.79
IP(EA), eV:	-8.88(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(3-cyano-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)butyl]-5-methyl-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Drug info:

PubChemData

Smile

CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)/C(=C/N(C(CC#N)C3=CC=CC=C3)N=C)/C

DOS

IR

Vibrations