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Chemical ID: 5807625
Chemical ID:
5807625
Name [?]:
4-[(4-ethylphenyl)aminomethylene]-2-(4-fluorophenyl)-5-propyl-pyrazol-3-one
SMILES [?]:
CCCC1=NN(C(=O)C1=CNc2ccc(cc2)CC)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H22FN3O/c1-3-5-20-19(14-23-17-10-6-15(4-2)7-11-17)21(26)25(24-20)18-12-8-16(22)9-13-18/h6-14,23H,3-5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,18,3,14,16,22,24,13,17,21,25,10,15,23,12,20,9,4,7,26,11,5,6,8/E:(6,7)(8,9)(10,11)(12,13)/rA:26nCCCCNNCOCCNCCCCCCCCCCCCCCF/rB:s1;s2;s3;d4;s5;s6;d7;s4s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s6;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0095 |
Area: | 588.869 |
Solvation: | -2.71219 |
Coulombic: | -32.8049 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.23 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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