Metabolite 4-acetyl-amino-antipyrine (AAA)
- Name
- 4-acetyl-amino-antipyrine (AAA)
- Description
- Not Available
- Structure
Structure for 4-acetyl-amino-antipyrine (AAA)
- Synonyms
- Not Available
- UNII
- 535H9N144Z
- CAS number
- Not Available
- Weight
- Average: 245.282
Monoisotopic: 245.116426735 - Chemical Formula
- C13H15N3O2
- InChI Key
- OIAGWXKSCXPNNZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)
- IUPAC Name
- N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
- SMILES
- CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0246326
- ChemSpider
- 59166
- ChEBI
- 83513
- ChEMBL
- CHEMBL1831257
- ZINC
- ZINC000000041021
- Predicted Properties
Property Value Source Water Solubility 4.43 mg/mL ALOGPS logP 1.01 ALOGPS logP 0.15 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 12.52 Chemaxon pKa (Strongest Basic) -0.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 52.65 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 69.49 m3·mol-1 Chemaxon Polarizability 26.23 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