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Chemical ID: 7197247
Chemical ID:
7197247
Name [?]:
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILES [?]:
Cc1c(c(nn1CCC(=O)[O-])C(F)(F)F)Cl
InChi [?]:
InChI=1/C8H8ClF3N2O2/c1-4-6(9)7(8(10,11)12)13-14(4)3-2-5(15)16/h2-3H2,1H3,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:1,8,7,2,9,3,4,12,16,13,14,15,5,6,10,11/E:(10,11,12)(15,16)/rA:16nCCCCNNCCCOO-CFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s4;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7ClF3N2O2- |
All Atoms: | 23 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.0873 |
Area: | 393.821 |
Solvation: | -42.9328 |
Coulombic: | -23.6176 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 255.601 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.27 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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