Metabolite 4-(Dimethylamino)-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
- Name
- 4-(Dimethylamino)-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 203.245
Monoisotopic: 203.105862051 - Chemical Formula
- C11H13N3O
- InChI Key
- URECXYGMECJQLI-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H13N3O/c1-13(2)10-8-12-14(11(10)15)9-6-4-3-5-7-9/h3-8,12H,1-2H3
- IUPAC Name
- 4-(dimethylamino)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
- SMILES
- [H]C1=C(N(C([H])([H])[H])C([H])([H])[H])C(=O)N(N1)C1=C([H])C([H])=C([H])C([H])=C1[H]
- Reactions
- Aminophenazone 4-(Dimethylamino)-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.76938 predictedDeepCCS 1.0 (2019) [M+H]+ 152.77904 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.51944 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 30.0 mg/mL ALOGPS logP 0.45 ALOGPS logP 1.01 Chemaxon logS -0.83 ALOGPS pKa (Strongest Acidic) 7.32 Chemaxon pKa (Strongest Basic) 3.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 35.58 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 70.01 m3·mol-1 Chemaxon Polarizability 21.93 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon