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Chemical ID: 5029541
Chemical ID:
5029541
Name [?]:
2-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)aminomethylene]-5-methyl-pyrazol-3-one
SMILES [?]:
Cc1ccc(cc1C)N2C(=O)C(=CNc3ccc(cc3)F)C(=N2)C
InChi [?]:
InChI=1/C19H18FN3O/c1-12-4-9-17(10-13(12)2)23-19(24)18(14(3)22-23)11-21-16-7-5-15(20)6-8-16/h4-11,21H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,24,3,17,19,16,20,4,6,13,2,7,22,18,15,5,12,10,21,14,23,9,11/E:(5,6)(7,8)/rA:24nCCCCCCCCNCOCCNCCCCCCFCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s9d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18FN3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2778 |
Area: | 532.277 |
Solvation: | -3.02907 |
Coulombic: | -31.4099 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 323.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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