Isopyrazam

Basic Info

Common NameIsopyrazam(F06297)
2D Structure
FRCD IDF06297
CAS Number881685-58-1
PubChem CID25271089
FormulaC20H23F2N3O
IUPAC Name

None

InChI Key

XTDZGXBTXBEZDN-UHFFFAOYSA-N

InChI

InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)

Canonical SMILES

CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C

Isomeric SMILES

CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C

Synonyms
        
            3-(difluoromethyl)-1-methyl-n-[1,2,3,4-tetrahydro-9-(1-methylethyl)-1,4-methano-naphthalen-5-yl]-1h-pyrazole-4-carboxamide
        
            Isopyrazam
        
            881685-58-1
        
            3-(difluoromethyl)-N-(9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-yl)-1-methyl-1H-pyrazole-4-carboxamide
        
            Isopyrazam [ISO]
        
            SCHEMBL162518
        
            DTXSID7058208
        
            CHEBI:83128
        
            XTDZGXBTXBEZDN-UHFFFAOYSA-N
        
            AKOS027323807
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassTetralins
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentTetralins
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsTetralin - Indane - Pyrazole-4-carboxamide - Azole - Pyrazole - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Aromatic heteropolycyclic compound
DescriptionThis compound 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.

Properties

Property NameProperty Value
Molecular Weight359.421
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Complexity543
Monoisotopic Mass359.181
Exact Mass359.181
XLogP4
Formal Charge0
Heavy Atom Count26
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9848
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5087
P-glycoprotein SubstrateNon-substrate0.7941
P-glycoprotein InhibitorInhibitor0.7402
Inhibitor0.9590
Renal Organic Cation TransporterNon-inhibitor0.7400
Distribution
Subcellular localizationMitochondria0.7859
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6996
CYP450 2D6 SubstrateNon-substrate0.8185
CYP450 3A4 SubstrateSubstrate0.7639
CYP450 1A2 InhibitorInhibitor0.8250
CYP450 2C9 InhibitorNon-inhibitor0.5087
CYP450 2D6 InhibitorNon-inhibitor0.6477
CYP450 2C19 InhibitorInhibitor0.7358
CYP450 3A4 InhibitorInhibitor0.6177
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9390
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9870
Inhibitor0.7079
AMES ToxicityNon AMES toxic0.5250
CarcinogensNon-carcinogens0.7888
Fish ToxicityHigh FHMT0.9924
Tetrahymena Pyriformis ToxicityHigh TPT0.7607
Honey Bee ToxicityLow HBT0.8921
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.7227
Carcinogenicity (Three-class)Danger0.4784
Model Value Unit
Absorption
Aqueous solubility-3.8662LogS
Caco-2 Permeability1.1192LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.4800LD50, mol/kg
Fish Toxicity0.9163pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6318pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Citrus fruits0110000European Union0.01*29/07/2015
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*29/07/2015
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*29/07/2015
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*29/07/2015
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*29/07/2015
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*29/07/2015
Others (2)0110990European Union0.01*29/07/2015
Tree nuts0120000European Union0.01*29/07/2015
Brazil nuts0120020European Union0.01*29/07/2015
Cashew nuts0120030European Union0.01*29/07/2015
Chestnuts0120040European Union0.01*29/07/2015
Coconuts (Areca nuts/betel nuts,)0120050European Union0.01*29/07/2015
Hazelnuts/cobnuts (Acorns, Filberts,)0120060European Union0.01*29/07/2015
Macadamias0120070European Union0.01*29/07/2015
Pecans (Hickory nuts,)0120080European Union0.01*29/07/2015
Pistachios0120100European Union0.01*29/07/2015
Walnuts0120110European Union0.01*29/07/2015
Others (2)0120990European Union0.01*29/07/2015
Pome fruits0130000European Union0.729/07/2015
Apples (Crab apples/wild apples, Tejocotes,)0130010European Union0.729/07/2015