ChemDB: Chemical Search
Download
Chemical ID: 4700012
Chemical ID:
4700012
Name [?]:
5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILES [?]:
Cn1c(c(c(n1)C(F)(F)F)C(=O)O)Cl
InChi [?]:
InChI=1/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,11,7,14,8,9,10,6,2,12,13/E:(8,9,10)(13,14)/rA:14nCNCCCNCFFFCOOCl/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s4;d11;s11;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H4ClF3N2O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03036 |
Area: | 341.851 |
Solvation: | -2.51591 |
Coulombic: | -49.7782 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 228.556 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.61 |
LogP (Chemaxon): | 1.25 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|