Chemical ID: 4741302

COC(=O)C1=NN(C(=O)C1)c2cccc(c2)C(F)(F)F
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

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