Geometry & MOs

Info

ID:	443300
PubChem CID:	135258469
Reduced:	ClF2N4O5H25C29 (1)
Stoich.:	AB2C4D5E25F29 (1)
Weight, g/mol:	200.116092
ΔH_f, kcal/mol:	-107.39
Dipole, Da:	6.38
IP(EA), eV:	-9.36(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(hydroxymethyl)-1-propan-2-ylpyrazol-3-yl]-methoxymethanol

Drug info:

PubChemData

Smile

CC(C)N1C(=CC(=N1)C(=O)O)C2=NOC(C2)C3=C(C=C(C=C3)OCC4=C(ON=C4C5=C(C=CC=C5F)F)C6CC6)Cl

DOS

IR

Vibrations