Chemical ID: 3986951

CCc1c(c(nn1c2ccc(cc2)C)c3ccc(cc3)C(F)(F)F)C(=O)O
Chemical ID:
3986951
Name [?]:
5-ethyl-1-(p-tolyl)-3-[4-(trifluoromethyl)phenyl]-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(cc2)C)c3ccc(cc3)C(F)(F)F)C(=O)O
InChi [?]:
InChI=1/C20H17F3N2O2/c1-3-16-17(19(26)27)18(13-6-8-14(9-7-13)20(21,22)23)24-25(16)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,14,2,10,12,16,20,17,19,9,13,11,15,18,8,3,4,5,25,21,22,23,24,6,7,26,27/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)(26,27)/rA:27nCCCCCNNCCCCCCCCCCCCCCFFFCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s11;s5;s15;d16;s17;d18;d15s19;s18;s21;s21;s21;s4;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17F3N2O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.7838
Area:554.994
Solvation:-3.09107
Coulombic:-52.8125
Bond Count [?]
All:29
Single:20
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:374.356
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.4
LogP (Chemaxon):5.33

Name Annotations

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Descriptor Annotations

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