Chemical ID: 4700012

Cn1c(c(c(n1)C(F)(F)F)C(=O)O)Cl
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

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Experimental Annotations

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Descriptor Annotations

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