Metabolite 3-OH-methylantipyrine

Name

3-OH-methylantipyrine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 204.2252
Monoisotopic: 204.089877638

Chemical Formula

C₁₁H₁₂N₂O₂

InChI Key

JBJKAGOWIZGVTR-UHFFFAOYSA-N

InChI

InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

IUPAC Name

5-(hydroxymethyl)-1-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

SMILES

[H]C1=C(N(C)N(C1=O)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O

Reactions

Antipyrine

3-OH-methylantipyrine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00bi-3900000000-6524fecf8f2167187b53
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-72fcc1e71beb4cac123a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fxx-7950000000-3c311c91d1506d1b2bc9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00r6-8900000000-ab0d2a1292fc2b923594
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a7r-4930000000-dae320020dcff9885b4b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0096-9500000000-4d070359ccf4aabda64b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-2c992e95518f00f3070d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-72fcc1e71beb4cac123a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fxx-7950000000-3c311c91d1506d1b2bc9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a7r-4930000000-dae320020dcff9885b4b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00r6-8900000000-ab0d2a1292fc2b923594
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0096-9500000000-4d070359ccf4aabda64b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200000000-2c992e95518f00f3070d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.5167228	predicted	DarkChem Lite v0.1.0
[M-H]-	152.2885228	predicted	DarkChem Lite v0.1.0
[M-H]-	152.5167228	predicted	DarkChem Lite v0.1.0
[M-H]-	152.2885228	predicted	DarkChem Lite v0.1.0
[M-H]-	140.53957	predicted	DeepCCS 1.0 (2019)
[M-H]-	140.53957	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.0303228	predicted	DarkChem Lite v0.1.0
[M+H]+	152.5614228	predicted	DarkChem Lite v0.1.0
[M+H]+	153.0303228	predicted	DarkChem Lite v0.1.0
[M+H]+	152.5614228	predicted	DarkChem Lite v0.1.0
[M+H]+	142.93513	predicted	DeepCCS 1.0 (2019)
[M+H]+	142.93513	predicted	DeepCCS 1.0 (2019)
[M+Na]+	152.3671228	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.6361228	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.3671228	predicted	DarkChem Lite v0.1.0
[M+Na]+	152.6361228	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.16536	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.16536	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	74.6 mg/mL	ALOGPS
logP	0.69	ALOGPS
logP	0.17	Chemaxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	14.79	Chemaxon
pKa (Strongest Basic)	0.34	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	43.78 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	57.96 m³·mol^-1	Chemaxon
Polarizability	21.36 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3-OH-methylantipyrine

Structure for 3-OH-methylantipyrine

Collision Cross Sections (CCS)