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
- Antipyrine 4-Hydroxyantipyrine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 151.7703228 predictedDarkChem Lite v0.1.0 [M-H]- 151.8720228 predictedDarkChem Lite v0.1.0 [M-H]- 142.0919 predictedDeepCCS 1.0 (2019) [M+H]+ 152.5744228 predictedDarkChem Lite v0.1.0 [M+H]+ 152.6997228 predictedDarkChem Lite v0.1.0 [M+H]+ 144.48747 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.1644228 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.0808228 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.40001 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060878
- ChemSpider
- 89318
- ChEBI
- 94641
- ChEMBL
- CHEMBL1526434
- ZINC
- ZINC000000119268
- Predicted Properties
Property Value Source Water Solubility 38.2 mg/mL ALOGPS logP 0.47 ALOGPS logP 0.97 Chemaxon logS -0.73 ALOGPS pKa (Strongest Acidic) 7.35 Chemaxon pKa (Strongest Basic) -0.94 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 1 Chemaxon Refractivity 58.38 m3·mol-1 Chemaxon Polarizability 21.39 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