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Chemical ID: 3987055
Chemical ID:
3987055
Name [?]:
5-ethyl-1-(m-tolyl)-3-(4-phenylphenyl)-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2cccc(c2)C)c3ccc(cc3)c4ccccc4)C(=O)O
InChi [?]:
InChI=1/C25H22N2O2/c1-3-22-23(25(28)29)24(26-27(22)21-11-7-8-17(2)16-21)20-14-12-19(13-15-20)18-9-5-4-6-10-18/h4-16H,3H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,14,2,24,23,25,10,11,22,26,9,17,19,16,20,13,12,21,18,15,8,3,4,5,27,6,7,28,29/E:(5,6)(9,10)(12,13)(14,15)(28,29)/rA:29nCCCCCNNCCCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s12;s5;s15;d16;s17;d18;d15s19;s18;s21;d22;s23;d24;d21s25;s4;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6282 |
Area: | 613.887 |
Solvation: | -2.71893 |
Coulombic: | -36.1466 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.42 |
LogP (Chemaxon): | 6.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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