Geometry & MOs

Info

ID:	132645
PubChem CID:	51391807
Reduced:	O2F3N4C17H21 (1)
Stoich.:	A2B3C4D17E21 (1)
Weight, g/mol:	417.15135
ΔH_f, kcal/mol:	-167.51
Dipole, Da:	4.97
IP(EA), eV:	-8.98(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5R,7S)-7-(difluoromethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-ylidene]-3H-[1,2,4]triazolo[1,5-c]quinazoline

Drug info:

PubChemData

Smile

CC(C)(C)[C@H]1CCC2=C(C1)C(=NO2)C(=O)NC3=CN(N=C3)CC(F)(F)F

DOS

IR

Vibrations