Metabolite N-Desmethylaminopyrine

Name

N-Desmethylaminopyrine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 217.267
Monoisotopic: 217.121512117

Chemical Formula

C₁₂H₁₅N₃O

InChI Key

JILCEWWZTBBOFS-UHFFFAOYSA-N

InChI

InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3

IUPAC Name

1,5-dimethyl-4-(methylamino)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

SMILES

CNC1=C(C)N(C)N(C1=O)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0gb9-5950000000-9401f6218d88a8f1c0b0
GC-MS Spectrum - EI-B	GC-MS	splash10-0aor-9140000000-9160708910f96853b852

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.6477015	predicted	DarkChem Lite v0.1.0
[M-H]-	157.8763015	predicted	DarkChem Lite v0.1.0
[M-H]-	157.8189015	predicted	DarkChem Lite v0.1.0
[M-H]-	153.33873	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.2804015	predicted	DarkChem Lite v0.1.0
[M+H]+	158.1837015	predicted	DarkChem Lite v0.1.0
[M+H]+	158.2286015	predicted	DarkChem Lite v0.1.0
[M+H]+	155.69673	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.7409015	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.9494015	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.8947015	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.78987	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties