Geometry & MOs

Info

ID:	368971
PubChem CID:	127331027
Reduced:	O2S2N3C12H15 (1)
Stoich.:	A2B2C3D12E15 (1)
Weight, g/mol:	398.091246
ΔH_f, kcal/mol:	-29.51
Dipole, Da:	3.26
IP(EA), eV:	-8.96(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3,4-dichlorophenyl)-4,5-dimethylpyrazol-3-yl]-3-(1,4-dioxan-2-ylmethyl)urea

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C(=O)NC2=NC3=C(S2)SC=C3

DOS

IR

Vibrations