Geometry & MOs

Info

ID:	73015
PubChem CID:	48416806
Reduced:	OF3N9H14C16 (1)
Stoich.:	AB3C9D14E16 (1)
Weight, g/mol:	305.12766
ΔH_f, kcal/mol:	-24.64
Dipole, Da:	9.09
IP(EA), eV:	-9.68(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)N2C(=C(C=N2)C#N)N)C3=NN4C(=NN=C4C(F)(F)F)C=C3

DOS

IR

Vibrations