Geometry & MOs

Info

ID:	404018
PubChem CID:	135064498
Reduced:	N3O4C21H27 (1)
Stoich.:	A3B4C21D27 (1)
Weight, g/mol:	400.158706
ΔH_f, kcal/mol:	-132.44
Dipole, Da:	4.25
IP(EA), eV:	-9.2(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=C1C(=O)OCC)C2=CC=CC=C2)NC3CCCCC3

DOS

IR

Vibrations