Geometry & MOs

Info

ID:	193465
PubChem CID:	78398300
Reduced:	N4O4H15C18 (1)
Stoich.:	A4B4C15D18 (1)
Weight, g/mol:	494.159946
ΔH_f, kcal/mol:	48.65
Dipole, Da:	6.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784679
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4,5-dimethyl-2-[[5-phenyl-7-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate

Drug info:

PubChemData

Smile

CC=CC1=CC(=C(C=C1)OC2=NN=NN2C3=CC=C(C=C3)C(=O)[O-])OC

DOS

IR

Vibrations