Geometry & MOs

Info

ID:	133762
PubChem CID:	51587073
Reduced:	ON5C20H22 (1)
Stoich.:	AB5C20D22 (1)
Weight, g/mol:	378.193
ΔH_f, kcal/mol:	70.49
Dipole, Da:	5.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873816
Charge, e:	1

Chem-info

IUPAC name:

2-(2-methoxyphenyl)-3-methyl-5-[(2S)-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=C4)C

DOS

IR

Vibrations