Geometry & MOs

Info

ID:	85848
PubChem CID:	49879720
Reduced:	BrN2C16H16 (1)
Stoich.:	AB2C16D16 (1)
Weight, g/mol:	373.153875
ΔH_f, kcal/mol:	77.43
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750869
Charge, e:	0

Chem-info

IUPAC name:

N-(2-anilino-5-methyl-7-oxo-6H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-methylbenzamide

Drug info:

PubChemData

Smile

CC1=CC2=NC(=CN2C=C1)C3=CC(=C(C=C3)C)C.[Br-]

DOS

IR

Vibrations