Geometry & MOs

Info

ID:	73107
PubChem CID:	48417001
Reduced:	ON6H12C15 (1)
Stoich.:	AB6C12D15 (1)
Weight, g/mol:	327.133139
ΔH_f, kcal/mol:	105.72
Dipole, Da:	6.82
IP(EA), eV:	-9.33(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[4-(5-amino-4-cyanopyrazole-1-carbonyl)phenyl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=NN1C2=CC=C(C=C2)C(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations