4-(N-Nitroso-N-methyl)aminoantipyrin (CHEM043801)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:17:08 UTC
Update Date2016-11-09 01:22:59 UTC
Accession NumberCHEM043801
Identification
Common Name4-(N-Nitroso-N-methyl)aminoantipyrin
ClassSmall Molecule
DescriptionMNAA may stand for: Metropolitan Nashville Airport Authority Metrolina Native American Association National Museum of Ancient Art, an art museum in Lisbon, Portugal UDP-N-acetylglucosamine 2-epimerase, an enzyme
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-(N-Methyl-N-nitroso)aminoantipyrineMeSH
N-NitrosomethylaminoantipyrineMeSH
N-NMAAMeSH
N-Nitroso-methylaminoantipyrineMeSH
Chemical FormulaC12H14N4O2
Average Molecular Mass246.270 g/mol
Monoisotopic Mass246.112 g/mol
CAS Registry Number73829-38-6
IUPAC Name1,5-dimethyl-4-[methyl(nitroso)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
Traditional Name1,5-dimethyl-4-[methyl(nitroso)amino]-2-phenylpyrazol-3-one
SMILESCN(N=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C12H14N4O2/c1-9-11(14(2)13-18)12(17)16(15(9)3)10-7-5-4-6-8-10/h4-8H,1-3H3
InChI KeyPJVMURIFUSQEOU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Monocyclic benzene moiety
  • Pyrazolinone
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Organic n-nitroso compound
  • Lactam
  • Organic nitroso compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility4.8 g/LALOGPS
logP1.64ALOGPS
logP1ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-0.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area56.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.17 m³·mol⁻¹ChemAxon
Polarizability25.48 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0190000000-922aed1481b547256e94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9430000000-b9fa79c5fc938abaf213Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ba-9200000000-b337cd06b30f615b77ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-3920000000-5f5192f3c2fe9f559b25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gba-5290000000-502cf4df71d2964c718eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9300000000-9ebdbacf03f56feb3262Spectrum
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
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 LinkMNAA
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID126438
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available