Geometry & MOs

Info

ID:	73151
PubChem CID:	48417095
Reduced:	ClO2N4H9C14 (1)
Stoich.:	AB2C4D9E14 (1)
Weight, g/mol:	336.102254
ΔH_f, kcal/mol:	37.58
Dipole, Da:	4.91
IP(EA), eV:	-9.39(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[3-[(4-fluorophenyl)methoxy]benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(OC2=C1C=C(C=C2)Cl)C(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations