Geometry & MOs

Info

ID:	207656
PubChem CID:	80433913
Reduced:	BrClON2C14H16 (1)
Stoich.:	ABCD2E14F16 (1)
Weight, g/mol:	273.184112
ΔH_f, kcal/mol:	-3.48
Dipole, Da:	2.57
IP(EA), eV:	-9.42(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-1-methyl-2-[(3-methylphenyl)methyl]-5-(2-methylpropyl)pyrazol-3-one

Drug info:

PubChemData

Smile

CC(C)CC1=NN(C(=C1CO)Cl)C2=CC(=CC=C2)Br

DOS

IR

Vibrations