Geometry & MOs

Info

ID:	205717
PubChem CID:	80142286
Reduced:	F2O2N3H13C14 (1)
Stoich.:	A2B2C3D13E14 (1)
Weight, g/mol:	315.96142
ΔH_f, kcal/mol:	-56.55
Dipole, Da:	8.49
IP(EA), eV:	-9.42(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-2-(2-chlorophenyl)-5-(methoxymethyl)-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CCCNC1=NC(=C(C=C1)[N+](=O)[O-])C2=C(C=CC(=C2)F)F

DOS

IR

Vibrations