Metabolite 4-amino-antipyrine (AA)

Name
4-amino-antipyrine (AA)
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
0M0B7474RA
CAS number
Not Available
Weight
Average: 203.245
Monoisotopic: 203.105862051
Chemical Formula
C11H13N3O
InChI Key
RLFWWDJHLFCNIJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
IUPAC Name
4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
SMILES
CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0246350
ChemSpider
2066
BindingDB
85515
ChEBI
59026
ChEMBL
CHEMBL1165011
ZINC
ZINC000000061079
Predicted Properties
PropertyValueSource
Water Solubility32.9 mg/mLALOGPS
logP0.84ALOGPS
logP0.33Chemaxon
logS-0.79ALOGPS
pKa (Strongest Basic)0.07Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area49.57 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity60.04 m3·mol-1Chemaxon
Polarizability21.86 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon