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Chemical ID: 4451919
Chemical ID:
4451919
Name [?]:
5-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILES [?]:
c1ccc(cc1)c2cc(=O)n([nH]2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C16H11F3N2O/c17-16(18,19)12-7-4-8-13(9-12)21-15(22)10-14(20-21)11-5-2-1-3-6-11/h1-10,20H
InChi Info:
AuxInfo=1/0/N:1,2,6,15,3,5,16,14,18,8,4,17,13,7,9,19,20,21,22,12,11,10/E:(2,3)(5,6)(17,18,19)/rA:22nCCCCCCCCCONNCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s7s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11F3N2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.85689 |
Area: | 466.211 |
Solvation: | -2.79839 |
Coulombic: | -42.7659 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 304.267 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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