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Chemical ID: 4741302
Chemical ID:
4741302
Name [?]:
methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxylate
SMILES [?]:
COC(=O)C1=NN(C(=O)C1)c2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C12H9F3N2O3/c1-20-11(19)9-6-10(18)17(16-9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,16,10,15,11,5,8,3,17,18,19,20,6,7,9,4,2/E:(13,14,15)/rA:20nCOCOCNNCOCCCCCCCCFFF/rB:s1;s2;d3;s3;d5;s6;s7;d8;s5s8;s7;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9F3N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49547 |
Area: | 442.369 |
Solvation: | -3.56376 |
Coulombic: | -52.41 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.207 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.08 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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