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Chemical ID: 5795148
Chemical ID:
5795148
Name [?]:
4-[(4-diethylaminophenyl)methylene]-2-(3,4-dimethylphenyl)-5-methyl-pyrazol-3-one
SMILES [?]:
CCN(CC)c1ccc(cc1)C=C2C(=NN(C2=O)c3ccc(c(c3)C)C)C
InChi [?]:
InChI=1/C23H27N3O/c1-6-25(7-2)20-12-9-19(10-13-20)15-22-18(5)24-26(23(22)27)21-11-8-16(3)17(4)14-21/h8-15H,6-7H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,26,25,27,2,4,21,8,10,20,7,11,24,12,22,23,14,9,6,19,13,17,15,3,16,18/E:(1,2)(6,7)(9,10)(12,13)/rA:27nCCNCCCCCCCCCCCNNCOCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s15;s13s16;d17;s16;s19;d20;s21;d22;d19s23;s23;s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.773 |
Area: | 595.072 |
Solvation: | -2.10381 |
Coulombic: | -24.3596 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.48 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.7 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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