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Chemical ID: 5757847
Chemical ID:
5757847
Name [?]:
ethyl 1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1cn(nc1C(F)(F)F)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C13H10ClF3N2O2/c1-2-21-12(20)10-7-19(18-11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,19,16,20,7,18,15,6,10,4,11,21,12,13,14,9,8,5,3/E:(3,4)(5,6)(15,16,17)/rA:21nCCOCOCCNNCCFFFCCCCCCCl/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s10;s11;s11;s11;s8;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10ClF3N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20248 |
Area: | 482.551 |
Solvation: | -2.86129 |
Coulombic: | -43.2939 |
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: | 3.9 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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