Geometry & MOs

Info

ID:	311524
PubChem CID:	126593536
Reduced:	BrFO2N5C19H19 (1)
Stoich.:	ABC2D5E19F19 (1)
Weight, g/mol:	199.074562
ΔH_f, kcal/mol:	-46.79
Dipole, Da:	2.89
IP(EA), eV:	-9.35(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-isocyanatophenyl)-1-methylpyrazole

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)C(=NC2=CC(=C(C=C2)F)Br)N)C(=O)NC3=CC=CC=N3

DOS

IR

Vibrations