Geometry & MOs

Info

ID:	170140
PubChem CID:	75202648
Reduced:	ClSO4N5C31H38 (1)
Stoich.:	ABC4D5E31F38 (1)
Weight, g/mol:	447.190654
ΔH_f, kcal/mol:	-123.19
Dipole, Da:	8.55
IP(EA), eV:	-8.32(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-3-[4-(4-methoxyphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCC(=O)N1CCC(CC1)C2=C3C[C@H](OC3=C(C=C2C)NC4=NC=C(C(=N4)NC5=CC=CC=C5S(=O)(=O)C(C)C)Cl)C

DOS

IR

Vibrations