Geometry & MOs

Info

ID:	130853
PubChem CID:	51117703
Reduced:	ClN3O3C17H18 (1)
Stoich.:	AB3C3D17E18 (1)
Weight, g/mol:	346.24811
ΔH_f, kcal/mol:	-64.6
Dipole, Da:	4.81
IP(EA), eV:	-8.09(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-(2-tert-butylcyclohexyl)urea

Drug info:

PubChemData

Smile

CCN(CC)C1=NC=C(C=C1)NC(=O)C2=CC3=C(C(=C2)Cl)OCO3

DOS

IR

Vibrations