Chemical ID: 4692649

CCOC(=O)c1cn(nc1C(F)(F)F)C
Chemical ID:
4692649
Name [?]:
ethyl 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1cn(nc1C(F)(F)F)C
InChi [?]:
InChI=1/C8H9F3N2O2/c1-3-15-7(14)5-4-13(2)12-6(5)8(9,10)11/h4H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,7,6,10,4,11,12,13,14,9,8,5,3/E:(9,10,11)/rA:15nCCOCOCCNNCCFFFC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s10;s11;s11;s11;s8;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H9F3N2O2
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:6.34794
Area:364.94
Solvation:-2.77556
Coulombic:-41.8068
Bond Count [?]
All:15
Single:12
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:222.165
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.72
LogP (Chemaxon):1.49

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Descriptor Annotations

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