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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-3b777b8bc12c38a11ed1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-3f34b5d2ae568cfb7048
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-3290000000-76191584d4945fa49175
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9300000000-9bcf3f72f7fffafa15bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9200000000-ee90b30c3ee189a0044a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9100000000-9385a4c12051c305b179
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-150.76938
predicted
DeepCCS 1.0 (2019)
[M+H]+152.77904
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.51944
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility30.0 mg/mLALOGPS
logP0.45ALOGPS
logP1.01Chemaxon
logS-0.83ALOGPS
pKa (Strongest Acidic)7.32Chemaxon
pKa (Strongest Basic)3.52Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area35.58 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity70.01 m3·mol-1Chemaxon
Polarizability21.93 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon