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Chemical ID: 7196956
Chemical ID:
7196956
Name [?]:
1-ethyl-5-(trifluoromethyl)pyrazole-3-carboxylate
SMILES [?]:
CCn1c(cc(n1)C(=O)[O-])C(F)(F)F
InChi [?]:
InChI=1/C7H7F3N2O2/c1-2-12-5(7(8,9)10)3-4(11-12)6(13)14/h3H,2H2,1H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,5,6,4,8,11,12,13,14,7,3,9,10/E:(8,9,10)(13,14)/rA:14nCCNCCCNCOO-CFFF/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6F3N2O2- |
All Atoms: | 20 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.7236 |
Area: | 337.032 |
Solvation: | -43.1493 |
Coulombic: | -26.5345 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 207.13 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.01 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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