Geometry & MOs

Info

ID:	396124
PubChem CID:	135027489
Reduced:	ClO2F3N7H13C18 (1)
Stoich.:	AB2C3D7E13F18 (1)
Weight, g/mol:	276.126263
ΔH_f, kcal/mol:	-85.66
Dipole, Da:	8.87
IP(EA), eV:	-9.39(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-phenylmethanone

Drug info:

PubChemData

Smile

C1CN2C(=C(C(C3=C2N=C(C(=C3N)C#N)N)C4=C(C=CC(=C4)Cl)C(F)(F)F)[N+](=O)[O-])N1

DOS

IR

Vibrations