Geometry & MOs

Info

ID:	127356
PubChem CID:	50999626
Reduced:	O2F3N3H8C11 (1)
Stoich.:	A2B3C3D8E11 (1)
Weight, g/mol:	231.100777
ΔH_f, kcal/mol:	-93.21
Dipole, Da:	7.15
IP(EA), eV:	-10.74(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3,5-dimethylphenyl)methyl]-3-nitropyrazole

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C=CC(=N2)[N+](=O)[O-])C(F)(F)F

DOS

IR

Vibrations