Geometry & MOs

Info

ID:	307511
PubChem CID:	125307279
Reduced:	BrSO2N5C16H16 (1)
Stoich.:	ABC2D5E16F16 (1)
Weight, g/mol:	197.095297
ΔH_f, kcal/mol:	-4.99
Dipole, Da:	5.99
IP(EA), eV:	-9.0(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(4-methylphenyl)-4H-pyrazol-3-yl]acetonitrile

Drug info:

PubChemData

Smile

CC1=N[C@@H](SC1)NC(=O)[C@H]2CC(=O)N(C2)C3=NNC4=C3C=CC(=C4)Br

DOS

IR

Vibrations