Geometry & MOs

Info

ID:	83896
PubChem CID:	49862284
Reduced:	ClN3O4C26H26 (1)
Stoich.:	AB3C4D26E26 (1)
Weight, g/mol:	363.20591
ΔH_f, kcal/mol:	-82.32
Dipole, Da:	5.12
IP(EA), eV:	-8.5(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[3-(aminomethyl)phenyl]-5-tert-butylpyrazol-3-yl]-3-phenylurea

Drug info:

PubChemData

Smile

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=CC(=C(C=C2)C3=NC4=CC=CC=C4N3)Cl

DOS

IR

Vibrations