Geometry & MOs

Info

ID:	180803
PubChem CID:	76688310
Reduced:	S2N3O3C31H31 (1)
Stoich.:	A2B3C3D31E31 (1)
Weight, g/mol:	422.202799
ΔH_f, kcal/mol:	-2.34
Dipole, Da:	7.43
IP(EA), eV:	-8.89(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-methoxyphenyl)methylsulfanyl]-3,4-dimethyl-1-(5-methyl-2-phenylpyrazol-3-yl)pentan-2-one

Drug info:

PubChemData

Smile

CC(C)(C(C(=O)CC1=C(N=NS1)C2=CC=CC=C2)N(C)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)SC

DOS

IR

Vibrations