Geometry & MOs

Info

ID:	32698
PubChem CID:	7847191
Reduced:	N3O3C25H27 (1)
Stoich.:	A3B3C25D27 (1)
Weight, g/mol:	331.132077
ΔH_f, kcal/mol:	-62.43
Dipole, Da:	6.34
IP(EA), eV:	-9.1(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S)-1-cyanoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN(C=C2C(=O)O[C@H](C)C(=O)NC3CCCC3)C4=CC=CC=C4

DOS

IR

Vibrations