Geometry & MOs

Info

ID:	133763
PubChem CID:	51587074
Reduced:	O2N5C21H24 (1)
Stoich.:	A2B5C21D24 (1)
Weight, g/mol:	378.193
ΔH_f, kcal/mol:	22.16
Dipole, Da:	2.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.162344
Charge, e:	1

Chem-info

IUPAC name:

2-(2-methoxyphenyl)-3-methyl-5-[(2R)-1-(5-methylpyrazol-1-yl)propan-2-yl]-1,4-dihydropyrazolo[1,5-a]pyrimidin-8-ium-7-one

Drug info:

PubChemData

Smile

CC1=CC=NN1C[C@H](C)C2=CC(=O)[N+]3=C(N2)C(=C(N3)C4=CC=CC=C4OC)C

DOS

IR

Vibrations