Geometry & MOs

Info

ID:	193017
PubChem CID:	78337553
Reduced:	BrN2O3H21C23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	420.123383
ΔH_f, kcal/mol:	-46.93
Dipole, Da:	3.16
IP(EA), eV:	-9.19(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenyl] 2-fluorobenzoate

Drug info:

PubChemData

Smile

CC1=NC(=CC=C1)N2C(C3=C(C2=O)OC4CCCCC4C3=O)C5=CC(=CC=C5)Br

DOS

IR

Vibrations