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Chemical ID: 6499670
Chemical ID:
6499670
Name [?]:
4-(dimethylaminomethylene)-2-(3,4-dimethylphenyl)-5-methyl-pyrazol-3-one
SMILES [?]:
Cc1ccc(cc1C)N2C(=O)C(=CN(C)C)C(=N2)C
InChi [?]:
InChI=1/C15H19N3O/c1-10-6-7-13(8-11(10)2)18-15(19)14(9-17(4)5)12(3)16-18/h6-9H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,8,19,15,16,3,4,6,13,2,7,17,5,12,10,18,14,9,11/E:(4,5)/rA:19nCCCCCCCCNCOCCNCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;s14;s14;s12;s9d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42637 |
Area: | 452.056 |
Solvation: | -1.87503 |
Coulombic: | -22.6908 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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