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Chemical ID: 4692649
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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