Geometry & MOs

Info

ID:	65234
PubChem CID:	29204648
Reduced:	N2F3O5C16H17 (1)
Stoich.:	A2B3C5D16E17 (1)
Weight, g/mol:	403.150761
ΔH_f, kcal/mol:	-294.09
Dipole, Da:	5.94
IP(EA), eV:	-9.54(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,5-dimethyl-1-[(4-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)NC2=CC=C(C=C2)OC(F)(F)F

DOS

IR

Vibrations