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Chemical ID: 5809038
Chemical ID:
5809038
Name [?]:
ethyl 4-benzoyl-1-(m-tolyl)pyrazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(cn(n1)c2cccc(c2)C)C(=O)c3ccccc3
InChi [?]:
InChI=1/C20H18N2O3/c1-3-25-20(24)18-17(19(23)15-9-5-4-6-10-15)13-22(21-18)16-11-7-8-14(2)12-16/h4-13H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,23,22,24,13,14,21,25,12,16,8,15,20,11,7,6,18,4,10,9,19,5,3/E:(5,6)(9,10)/rA:25nCCOCOCCCNNCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s11;d12;s13;d14;d11s15;s15;s7;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1322 |
Area: | 558.49 |
Solvation: | -3.83009 |
Coulombic: | -34.6114 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 334.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.35 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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