Geometry & MOs

Info

ID:	207652
PubChem CID:	80433612
Reduced:	BrN2O2C14H17 (1)
Stoich.:	AB2C2D14E17 (1)
Weight, g/mol:	248.132491
ΔH_f, kcal/mol:	-32.82
Dipole, Da:	6.38
IP(EA), eV:	-8.61(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-fluorophenyl)methyl]-5-(2-methylpropyl)-4H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC(C)CC1=C(C(=O)N(N1)C2=CC=CC=C2OC)Br

DOS

IR

Vibrations