2-(methylsulfonyl)-3-nitropyrazolo[1,5-a]pyridine (CHEM043292)

Record Information
Version1.0
Creation Date2016-06-03 10:47:47 UTC
Update Date2026-09-01 13:50:30 UTC
Accession NumberCHEM043292
Identification
Common Name2-(methylsulfonyl)-3-nitropyrazolo[1,5-a]pyridine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methanesulphonyl-3-nitropyrazolo[1,5-a]pyridineGenerator
2-(Methylsulphonyl)-3-nitropyrazolo[1,5-a]pyridineGenerator
Chemical FormulaC8H7N3O4S
Average Molecular Mass241.220 g/mol
Monoisotopic Mass241.016 g/mol
CAS Registry Number935859-71-5
IUPAC Name2-methanesulfonyl-3-nitropyrazolo[1,5-a]pyridine
Traditional Name2-methanesulfonyl-3-nitropyrazolo[1,5-a]pyridine
SMILESCS(=O)(=O)C1=NN2C=CC=CC2=C1N(=O)=O
InChI IdentifierInChI=1S/C8H7N3O4S/c1-16(14,15)8-7(11(12)13)6-4-2-3-5-10(6)9-8/h2-5H,1H3
InChI KeyGGABERHEGSJSIZ-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
  • Pyridine
  • Azole
  • Pyrazole
  • Heteroaromatic compound
  • Sulfone
  • Sulfonyl
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Azacycle
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic zwitterion
  • Organonitrogen 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 Solubility0.36 g/LALOGPS
logP0.63ALOGPS
logP0.88ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)19.14ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area97.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.62 m³·mol⁻¹ChemAxon
Polarizability21.17 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 ID57806233
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References