Geometry & MOs

Info

ID:	342685
PubChem CID:	127265845
Reduced:	OSN3H11C13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	331.14331
ΔH_f, kcal/mol:	54.84
Dipole, Da:	10.69
IP(EA), eV:	-9.26(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(1-benzylpyrazol-4-yl)prop-1-en-2-yl]-6-methyl-4-oxo-1H-pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=O)N=C(N1)C(=CC2=CSC=C2)C)C#N

DOS

IR

Vibrations