N-[9-(dichloromethylidene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide (CHEM045111)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:50:36 UTC
Update Date2026-03-27 01:26:02 UTC
Accession NumberCHEM045111
Identification
Common NameN-[9-(dichloromethylidene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
ClassSmall Molecule
DescriptionAn aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[11-(Dichloromethylidene)tricyclo[6.2.1.0²,⁷]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboximidateGenerator
Chemical FormulaC18H15Cl2F2N3O
Average Molecular Mass398.230 g/mol
Monoisotopic Mass397.056 g/mol
CAS Registry Number1072957-71-1
IUPAC NameN-[11-(dichloromethylidene)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboximidic acid
Traditional NameN-[11-(dichloromethylidene)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidic acid
SMILESCN1C=C(C(O)=NC2=CC=CC3=C2C2CCC3C2=C(Cl)Cl)C(=N1)C(F)F
InChI IdentifierInChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)
InChI KeyCCCGEKHKTPTUHJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Indane
  • Pyrazole-4-carboxamide
  • Azole
  • Pyrazole
  • Vinylogous amide
  • Heteroaromatic compound
  • Carboxamide group
  • Ketene acetal or derivatives
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Vinyl halide
  • Vinyl chloride
  • Chloroalkene
  • Haloalkene
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Organic oxygen compound
  • Organopnictogen compound
  • Alkyl fluoride
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0057 g/LALOGPS
logP4.63ALOGPS
logP4.58ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.06ChemAxon
pKa (Strongest Basic)0.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.41 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity120.88 m³·mol⁻¹ChemAxon
Polarizability37.47 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0029000000-59fe973926592724b191Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-3955000000-eb94a9ad6128b5bb056bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-008i-0950000000-87f6dea122e634040305Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0109000000-2b12cbdac3d26d07495bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2209000000-5cf63918faaf5a424e3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fcc-9880000000-8a216198c4328754ad35Spectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID83097
PubChem Compound ID53491464
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available