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Chemical ID: 3986955
Chemical ID:
3986955
Name [?]:
5-ethyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccccc2)c3ccc(cc3)C(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C19H15F3N2O2/c1-2-15-16(18(25)26)17(23-24(15)14-6-4-3-5-7-14)12-8-10-13(11-9-12)19(20,21)22/h3-11H,2H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,11,10,12,9,13,15,19,16,18,14,17,8,3,4,5,24,20,21,22,23,6,7,25,26/E:(4,5)(6,7)(8,9)(10,11)(20,21,22)(25,26)/rA:26nCCCCCNNCCCCCCCCCCCCCFFFCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s5;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;s4;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15F3N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.177 |
Area: | 531.092 |
Solvation: | -3.1003 |
Coulombic: | -53.0583 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 360.33 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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