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Chemical ID: 6489618
Chemical ID:
6489618
Name [?]:
4-[(4-dimethylaminophenyl)methylene]-5-methyl-2-(p-tolyl)pyrazol-3-one
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)N(C)C)C(=N2)C
InChi [?]:
InChI=1/C20H21N3O/c1-14-5-9-18(10-6-14)23-20(24)19(15(2)21-23)13-16-7-11-17(12-8-16)22(3)4/h5-13H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,20,21,3,7,14,18,4,6,15,17,12,2,22,13,16,5,11,9,23,19,8,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24nCCCCCCCNCOCCCCCCCCNCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s11;s8d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8112 |
Area: | 533.107 |
Solvation: | -2.51645 |
Coulombic: | -23.7652 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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