Geometry & MOs

Info

ID:	406837
PubChem CID:	135078742
Reduced:	ClOSN2H9C10 (1)
Stoich.:	ABCD2E9F10 (1)
Weight, g/mol:	319.135448
ΔH_f, kcal/mol:	16.19
Dipole, Da:	2.32
IP(EA), eV:	-8.65(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S,5S)-5-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole-5-carbonitrile

Drug info:

PubChemData

Smile

COC1=NC2=C(C=CC(=C2)SC)N=C1Cl

DOS

IR

Vibrations