2-[(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxy]ethanol (CHEM045621)

Record Information
Version1.0
Creation Date2016-06-03 13:30:55 UTC
Update Date2026-08-25 23:37:59 UTC
Accession NumberCHEM045621
Identification
Common Name2-[(3-nitropyrazolo[1,5-a]pyridin-2-yl)oxy]ethanol
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9N3O4
Average Molecular Mass223.188 g/mol
Monoisotopic Mass223.059 g/mol
CAS Registry NumberNot Available
IUPAC Name2-({3-nitropyrazolo[1,5-a]pyridin-2-yl}oxy)ethan-1-ol
Traditional Name2-({3-nitropyrazolo[1,5-a]pyridin-2-yl}oxy)ethanol
SMILESOCCOC1=NN2C=CC=CC2=C1N(=O)=O
InChI IdentifierInChI=1S/C9H9N3O4/c13-5-6-16-9-8(12(14)15)7-3-1-2-4-11(7)10-9/h1-4,13H,5-6H2
InChI KeyAOQNDOQWDRFZEO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazolopyridines. Pyrazolopyridines are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrazolopyridines
Sub ClassNot Available
Direct ParentPyrazolopyridines
Alternative Parents
Substituents
  • Pyrazolopyridine
  • Nitroaromatic compound
  • Alkyl aryl ether
  • Pyridine
  • Azole
  • Pyrazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Ether
  • Organic oxoazanium
  • Azacycle
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organic oxygen compound
  • Alcohol
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.1 g/LALOGPS
logP0.77ALOGPS
logP1.19ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-0.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.58 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.37 m³·mol⁻¹ChemAxon
Polarizability20.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID57981288
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References