Geometry & MOs

Info

ID:	141675
PubChem CID:	52912962
Reduced:	ClFON3H11C18 (1)
Stoich.:	ABCD3E11F18 (1)
Weight, g/mol:	395.167
ΔH_f, kcal/mol:	16.48
Dipole, Da:	2.65
IP(EA), eV:	-9.1(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-cyclopropylphenyl)methyl]-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-6-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C#N)C3=C(C=CC=C3Cl)F

DOS

IR

Vibrations