Chemical ID: 7196956

CCn1c(cc(n1)C(=O)[O-])C(F)(F)F
Chemical ID:
7196956
Name [?]:
1-ethyl-5-(trifluoromethyl)pyrazole-3-carboxylate
SMILES [?]:
CCn1c(cc(n1)C(=O)[O-])C(F)(F)F
InChi [?]:
InChI=1/C7H7F3N2O2/c1-2-12-5(7(8,9)10)3-4(11-12)6(13)14/h3H,2H2,1H3,(H,13,14)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,5,6,4,8,11,12,13,14,7,3,9,10/E:(8,9,10)(13,14)/rA:14nCCNCCCNCOO-CFFF/rB:s1;s2;s3;d4;s5;s3d6;s6;d8;s8;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H6F3N2O2-
All Atoms:20
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:-34.7236
Area:337.032
Solvation:-43.1493
Coulombic:-26.5345
Bond Count [?]
All:14
Single:11
Double:3
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:207.13
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.01
LogP (Chemaxon):1.22

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue