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Chemical ID: 6307904
Chemical ID:
6307904
Name [?]:
1-methyl-N-[4-(trifluoromethyl)phenyl]-pyrazole-4-carboxamide
SMILES [?]:
Cn1cc(cn1)C(=O)Nc2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C12H10F3N3O/c1-18-7-8(6-16-18)11(19)17-10-4-2-9(3-5-10)12(13,14)15/h2-7H,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,12,14,11,15,5,3,4,13,10,7,16,17,18,19,6,9,2,8/E:(2,3)(4,5)(13,14,15)/rA:19nCNCCCNCONCCCCCCCFFF/rB:s1;s2;d3;s4;s2d5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10F3N3O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.23474 |
Area: | 428.715 |
Solvation: | -3.48313 |
Coulombic: | -42.8771 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 269.223 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.41 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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