Geometry & MOs

Info

ID:	60110
PubChem CID:	26675695
Reduced:	N3O4H15C18 (1)
Stoich.:	A3B4C15D18 (1)
Weight, g/mol:	256.096026
ΔH_f, kcal/mol:	-39.77
Dipole, Da:	3.87
IP(EA), eV:	-9.41(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[C@@H]2C(=O)N(C(=O)N2)CC3=NOC(=C3)C4=CC=CO4

DOS

IR

Vibrations