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Chemical ID: 4692651
Chemical ID:
4692651
Name [?]:
[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-methanone
SMILES [?]:
Cn1cc(c(n1)C(F)(F)F)C(=O)N2CCN(CC2)c3ccccc3F
InChi [?]:
InChI=1/C16H16F4N4O/c1-22-10-11(14(21-22)16(18,19)20)15(25)24-8-6-23(7-9-24)13-5-3-2-4-12(13)17/h2-5,10H,6-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,20,15,17,14,18,3,4,24,19,5,11,7,25,8,9,10,6,2,16,13,12/E:(6,7)(8,9)(18,19,20)/rA:25nCNCCCNCFFFCONCCNCCCCCCCCF/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s4;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16F4N4O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.72408 |
Area: | 506.3 |
Solvation: | -4.93343 |
Coulombic: | -50.1442 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.88 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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