Geometry & MOs

Info

ID:	129088
PubChem CID:	51069755
Reduced:	ClN3O4C30H30 (1)
Stoich.:	AB3C4D30E30 (1)
Weight, g/mol:	515.197569
ΔH_f, kcal/mol:	-53.3
Dipole, Da:	2.48
IP(EA), eV:	-8.68(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CN1C(=C(C(=N1)C2=CC=CC=C2)CN(CC3CCCO3)C(=O)C4=CC=C(C=C4)Cl)OC5=CC=C(C=C5)OC

DOS

IR

Vibrations