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Chemical ID: 7244260
Chemical ID:
7244260
Name [?]:
4-hydroxy-1-[2-(trifluoromethyl)phenyl]-pyrazole-3-carboxylate
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)n2cc(c(n2)C(=O)[O-])O
InChi [?]:
InChI=1/C11H7F3N2O3/c12-11(13,14)6-3-1-2-4-7(6)16-5-8(17)9(15-16)10(18)19/h1-5,17H,(H,18,19)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,5,4,13,14,16,7,8,9,10,15,11,19,17,18/E:(12,13,14)(18,19)/rA:19nCCCCCCCFFFNCCCNCOO-O/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s13;s11d14;s14;d16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H6F3N2O3- |
All Atoms: | 25 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -37.5427 |
Area: | 390.267 |
Solvation: | -47.2994 |
Coulombic: | -40.1073 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.172 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.7 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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