Geometry & MOs

Info

ID:	178337
PubChem CID:	76311656
Reduced:	N3O4C33H47 (1)
Stoich.:	A3B4C33D47 (1)
Weight, g/mol:	329.076888
ΔH_f, kcal/mol:	-189.57
Dipole, Da:	9.2
IP(EA), eV:	-8.58(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3-isothiocyanatopropylamino)-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1(OC(=O)C(=C(NCCCCCCCCC2=CC=C(C=C2)C(C)(C)C)NC3=CC=C(C=C3)N(C)C)C(=O)O1)C

DOS

IR

Vibrations