Chemical ID: 4425570

COC(=O)c1c(cn(n1)c2ccc(c(c2)C(F)(F)F)Cl)O
Chemical ID:
4425570
Name [?]:
methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-pyrazole-3-carboxylate
SMILES [?]:
COC(=O)c1c(cn(n1)c2ccc(c(c2)C(F)(F)F)Cl)O
InChi [?]:
InChI=1/C12H8ClF3N2O3/c1-21-11(20)10-9(19)5-18(17-10)6-2-3-8(13)7(4-6)12(14,15)16/h2-5,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,15,7,10,14,13,6,5,3,16,20,17,18,19,9,8,21,4,2/E:(14,15,16)/rA:21nCOCOCCCNNCCCCCCCFFFClO/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s8;s10;d11;s12;d13;d10s14;s14;s16;s16;s16;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H8ClF3N2O3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.57076
Area:466.464
Solvation:-4.09085
Coulombic:-59.2745
Bond Count [?]
All:22
Single:16
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:320.652
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.91
LogP (Chemaxon):3.72

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Descriptor Annotations

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