Chemical ID: 4451919

c1ccc(cc1)c2cc(=O)n([nH]2)c3cccc(c3)C(F)(F)F
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

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