Geometry & MOs

Info

ID:	44852
PubChem CID:	10506182
Reduced:	ClSO3N5H24C26 (1)
Stoich.:	ABC3D5E24F26 (1)
Weight, g/mol:	520.04323
ΔH_f, kcal/mol:	24.85
Dipole, Da:	3.77
IP(EA), eV:	-8.54(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C=N/NC(=O)CCN2C(=S)N(C(=N2)COC3=CC=C(C=C3)Cl)C4=CC=CC=C4

DOS

IR

Vibrations