Geometry & MOs

Info

ID:	253868
PubChem CID:	103121218
Reduced:	SO2N5H9C13 (1)
Stoich.:	AB2C5D9E13 (1)
Weight, g/mol:	255.100777
ΔH_f, kcal/mol:	78.67
Dipole, Da:	6.99
IP(EA), eV:	-9.02(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

C1=CN2C(=C(C=N2)C(=O)NC3=NC=C(S3)C#CCO)C=N1

DOS

IR

Vibrations