Geometry & MOs

Info

ID:	73205
PubChem CID:	48417201
Reduced:	ClSO2N5H10C16 (1)
Stoich.:	ABC2D5E10F16 (1)
Weight, g/mol:	286.10659
ΔH_f, kcal/mol:	51.64
Dipole, Da:	2.88
IP(EA), eV:	-9.47(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[2-(3,4-dimethoxyphenyl)acetyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CSC(=C1)C(=O)NC2=C(C=CC(=C2)C(=O)N3C(=C(C=N3)C#N)N)Cl

DOS

IR

Vibrations