Geometry & MOs

Info

ID:	79878
PubChem CID:	49831003
Reduced:	S2O3N4C27H32 (1)
Stoich.:	A2B3C4D27E32 (1)
Weight, g/mol:	314.093439
ΔH_f, kcal/mol:	-56.09
Dipole, Da:	9.05
IP(EA), eV:	-8.58(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(4-chlorophenyl)-1-(2-methoxyethyl)pyrazol-4-yl]pyrimidine

Drug info:

PubChemData

Smile

CCCCOC1=C(C=C(C=C1)C(C)(C)CC)S(=O)(=O)NC2=CC=C(C=C2)C3=CSC4=NC=NC(=C34)N

DOS

IR

Vibrations