Geometry & MOs

Info

ID:	73009
PubChem CID:	48416795
Reduced:	OSN6H14C19 (1)
Stoich.:	ABC6D14E19 (1)
Weight, g/mol:	332.127326
ΔH_f, kcal/mol:	120.26
Dipole, Da:	5.78
IP(EA), eV:	-8.86(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[3-[(3-methylphenyl)methoxy]benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC2=NC(=CN2C=C1)CSC3=CC=C(C=C3)C(=O)N4C(=C(C=N4)C#N)N

DOS

IR

Vibrations