Geometry & MOs

Info

ID:	307907
PubChem CID:	125310711
Reduced:	ClFN5O5H15C20 (1)
Stoich.:	ABC5D5E15F20 (1)
Weight, g/mol:	300.12224
ΔH_f, kcal/mol:	-106.26
Dipole, Da:	7.6
IP(EA), eV:	-9.31(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(S)-[(3S)-5-hydroxy-3-methyl-3H-pyrazol-4-yl]-(3-hydroxyphenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

Drug info:

PubChemData

Smile

CN1C[C@@H](C2=C1C(=O)N(C(=O)N2)C3=CC=C(C=C3)Cl)C(=O)NC4=CC(=C(C=C4)F)[N+](=O)[O-]

DOS

IR

Vibrations