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Chemical ID: 4425570
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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