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Chemical ID: 4526966
Chemical ID:
4526966
Name [?]:
2-[2-[[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-pyrazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILES [?]:
CC1=NN(C(=O)C1=Cc2ccccc2OCC#N)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H14F3N3O2/c1-13-17(11-14-5-2-3-8-18(14)28-10-9-24)19(27)26(25-13)16-7-4-6-15(12-16)20(21,22)23/h2-8,11-12H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,12,21,10,22,20,13,17,16,8,24,2,9,23,19,7,14,5,25,26,27,28,18,3,4,6,15/E:(21,22,23)/rA:28nCCNNCOCCCCCCCCOCCNCCCCCCCFFF/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;s9;d10;s11;d12;d9s13;s14;s15;s16;t17;s4;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14F3N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9732 |
Area: | 576.58 |
Solvation: | -4.4413 |
Coulombic: | -46.3526 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.339 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.1 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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