Geometry & MOs

Info

ID:	445011
PubChem CID:	135264263
Reduced:	PSN4O4C24H29 (1)
Stoich.:	ABC4D4E24F29 (1)
Weight, g/mol:	413.196408
ΔH_f, kcal/mol:	-136.91
Dipole, Da:	5.36
IP(EA), eV:	-8.95(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[1-[[6-[(E)-but-1-enyl]pyridin-2-yl]methyl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1(C(=NC2=C(N=CN=C2O1)N)C3=CCC(C=C3)C4CCC(CC4)OP(=O)(C5=CSC=C5)O)C

DOS

IR

Vibrations