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Chemical ID: 7086963
Chemical ID:
7086963
Name [?]:
1-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILES [?]:
Cc1c(c(nn1C(=O)C)C(F)(F)F)Cl
InChi [?]:
InChI=1/C7H6ClF3N2O/c1-3-5(8)6(7(9,10)11)12-13(3)4(2)14/h1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,7,3,4,10,14,11,12,13,5,6,8/E:(9,10,11)/rA:14nCCCCNNCOCCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;d7;s7;s4;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6ClF3N2O |
All Atoms: | 20 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.59173 |
Area: | 342.793 |
Solvation: | -1.9781 |
Coulombic: | -32.7481 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.583 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.98 |
LogP (Chemaxon): | 1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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