Geometry & MOs

Info

ID:	25984
PubChem CID:	635200
Reduced:	ClON2C29H31 (1)
Stoich.:	ABC2D29E31 (1)
Weight, g/mol:	458.122634
ΔH_f, kcal/mol:	-1.66
Dipole, Da:	3.04
IP(EA), eV:	-8.84(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[5-[4-(2-methoxycarbonylbenzoyl)-1H-pyrazol-5-yl]-1H-pyrazole-4-carbonyl]benzoate

Drug info:

PubChemData

Smile

C1CCCCCC2=C(C(=C3C=C(C4=CC=CC=C4C3=N2)C(C5=CC=CC=N5)O)CCCC1)Cl

DOS

IR

Vibrations