Geometry & MOs

Info

ID:	175979
PubChem CID:	75977349
Reduced:	ClO2N4C20H25 (1)
Stoich.:	AB2C4D20E25 (1)
Weight, g/mol:	451.200825
ΔH_f, kcal/mol:	-18.95
Dipole, Da:	8.07
IP(EA), eV:	-9.27(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone

Drug info:

PubChemData

Smile

C1CCN(C1)C2CCN(C2)C(=O)CCCC3=NC(=NO3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations