Geometry & MOs

Info

ID:	171446
PubChem CID:	75378666
Reduced:	O2N5C18H21 (1)
Stoich.:	A2B5C18D21 (1)
Weight, g/mol:	315.149538
ΔH_f, kcal/mol:	-43.1
Dipole, Da:	3.78
IP(EA), eV:	-8.77(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-[2-(4-fluoro-2-methylphenyl)ethyl]urea

Drug info:

PubChemData

Smile

C1CCN(C(C1)C2=NC=CN2)C(=O)NC3=CC4=C(CCNC4=O)C=C3

DOS

IR

Vibrations