Geometry & MOs

Info

ID:	308412
PubChem CID:	125327209
Reduced:	ClNO6C24H28 (1)
Stoich.:	ABC6D24E28 (1)
Weight, g/mol:	415.05315
ΔH_f, kcal/mol:	-220.72
Dipole, Da:	5.6
IP(EA), eV:	-8.42(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3-bromophenyl)methyl]-5-(2,4-dimethoxyphenyl)-4H-pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)[C@@H]2CCN(C[C@H]2COC3=CC4=C(C=C3)OCO4)C(=O)O[C@@H](C)Cl

DOS

IR

Vibrations