Geometry & MOs

Info

ID:	321321
PubChem CID:	126665801
Reduced:	O2F3N4H23C26 (1)
Stoich.:	A2B3C4D23E26 (1)
Weight, g/mol:	527.233268
ΔH_f, kcal/mol:	-120.37
Dipole, Da:	1.69
IP(EA), eV:	-9.26(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[3-(aminomethyl)phenyl]-5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]pyrazole-3-carboxylate

Drug info:

PubChemData

Smile

COC(C1=CC=CC=C1)C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F

DOS

IR

Vibrations