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Chemical ID: 4710477
Chemical ID:
4710477
Name [?]:
5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILES [?]:
c1ccc(cc1)n2c(c(c(n2)C(F)(F)F)C=O)Cl
InChi [?]:
InChI=1/C11H6ClF3N2O/c12-10-8(6-18)9(11(13,14)15)16-17(10)7-4-2-1-3-5-7/h1-6H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,16,4,9,10,8,12,18,13,14,15,11,7,17/E:(2,3)(4,5)(13,14,15)/rA:18nCCCCCCNCCCNCFFFCOCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s10;s12;s12;s12;s9;d16;s8;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H6ClF3N2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.84008 |
Area: | 401.289 |
Solvation: | -3.19214 |
Coulombic: | -31.3592 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.626 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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