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Chemical ID: 6627026
Chemical ID:
6627026
Name [?]:
ethyl 1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1cnn(c1C(F)(F)F)c2cccc(c2)Cl
InChi [?]:
InChI=1/C13H10ClF3N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,16,20,7,19,15,6,10,4,11,21,12,13,14,8,9,5,3/E:(15,16,17)/rA:21nCCOCOCCNNCCFFFCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s11;s11;s9;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10ClF3N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83493 |
Area: | 465.088 |
Solvation: | -2.79226 |
Coulombic: | -42.9583 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.679 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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