Geometry & MOs

Info

ID:	65227
PubChem CID:	29204639
Reduced:	ClN2O3H25C26 (1)
Stoich.:	AB2C3D25E26 (1)
Weight, g/mol:	423.096139
ΔH_f, kcal/mol:	-44.23
Dipole, Da:	3.72
IP(EA), eV:	-8.26(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)[C@@H](CNC(=O)C2=CC(=CC=C2)Cl)C3=CNC4=CC=CC=C43)OC

DOS

IR

Vibrations