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Chemical ID: 5570724
Chemical ID:
5570724
Name [?]:
5-methyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylene]-2-phenyl-pyrazol-3-one
SMILES [?]:
CC1=NN(C(=O)C1C=C2C(=NN(C2=O)c3ccccc3)C)c4ccccc4
InChi [?]:
InChI=1/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,18,24,26,17,19,23,27,16,20,8,2,10,22,15,7,9,5,13,3,11,4,12,6,14/E:(5,6)(7,8)(9,10)(11,12)/rA:27cCCNNCOCCCCNNCOCCCCCCCCCCCCC/rB:s1;d2;s3;s4;d5;s2s5;s7;w8;s9;d10;s11;s9s12;d13;s12;s15;d16;s17;d18;d15s19;s10;s4;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N4O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1505 |
Area: | 569.186 |
Solvation: | -3.07913 |
Coulombic: | -32.2778 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.393 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.29 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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