Geometry & MOs

Info

ID:	443920
PubChem CID:	135260527
Reduced:	ClN8C23H31 (1)
Stoich.:	AB8C23D31 (1)
Weight, g/mol:	342.253195
ΔH_f, kcal/mol:	98.51
Dipole, Da:	3.91
IP(EA), eV:	-8.7(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-[4-[5-(2,2-dimethylpropyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine

Drug info:

PubChemData

Smile

CC1=C(C=NN1)CNC2CCC(CC2)NC3=NC=C(C(=N3)C4=C(N(N=C4)C)CC5CC5)Cl

DOS

IR

Vibrations