Geometry & MOs

Info

ID:	427006
PubChem CID:	135154983
Reduced:	N2O3C16H16 (1)
Stoich.:	A2B3C16D16 (1)
Weight, g/mol:	400.164774
ΔH_f, kcal/mol:	-86.78
Dipole, Da:	4.78
IP(EA), eV:	-8.93(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-methoxy-5-(N-[4-(methylamino)pyrimidin-2-yl]anilino)phenyl]pyrazole-4-carbaldehyde

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2CCC3=C(C2=O)C=CC(=O)N3

DOS

IR

Vibrations