Metabolite 4-Hydroxyantipyrine

Name
4-Hydroxyantipyrine
Description
Not Available
Structure
Synonyms
Not Available
UNII
DPZ41NV570
CAS number
Not Available
Weight
Average: 204.2252
Monoisotopic: 204.089877638
Chemical Formula
C11H12N2O2
InChI Key
SKVPTPMWXJSBTF-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3
IUPAC Name
4-hydroxy-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
SMILES
CN1N(C(=O)C(O)=C1C)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fbi-3910000000-c98f07a419260f2ebee5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-b76ed2b89eddfcdc721b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-5920000000-2b37a020fdf1a80d7a50
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-2d6690d4f180d7e7925e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-9200000000-7448b49f4a3ffb3b34a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9410000000-0c785010cbc12878a7ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-8ddc2d04b2c22170ee62
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-151.7703228
predicted
DarkChem Lite v0.1.0
[M-H]-151.8720228
predicted
DarkChem Lite v0.1.0
[M-H]-142.0919
predicted
DeepCCS 1.0 (2019)
[M+H]+152.5744228
predicted
DarkChem Lite v0.1.0
[M+H]+152.6997228
predicted
DarkChem Lite v0.1.0
[M+H]+144.48747
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.1644228
predicted
DarkChem Lite v0.1.0
[M+Na]+152.0808228
predicted
DarkChem Lite v0.1.0
[M+Na]+150.40001
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060878
ChemSpider
89318
ChEBI
94641
ChEMBL
CHEMBL1526434
ZINC
ZINC000000119268
Predicted Properties
PropertyValueSource
Water Solubility38.2 mg/mLALOGPS
logP0.47ALOGPS
logP0.97Chemaxon
logS-0.73ALOGPS
pKa (Strongest Acidic)7.35Chemaxon
pKa (Strongest Basic)-0.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.78 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity58.38 m3·mol-1Chemaxon
Polarizability21.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon