Geometry & MOs

Info

ID:	73129
PubChem CID:	48417050
Reduced:	OSN7H15C16 (1)
Stoich.:	ABC7D15E16 (1)
Weight, g/mol:	326.149124
ΔH_f, kcal/mol:	96.21
Dipole, Da:	6.69
IP(EA), eV:	-8.74(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-(5-amino-4-cyanopyrazole-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NNC(=S)N2CCC(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations