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Chemical ID: 3987014
Chemical ID:
3987014
Name [?]:
1-(3,4-dimethylphenyl)-5-ethyl-3-(4-fluorophenyl)-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(c(c2)C)C)c3ccc(cc3)F)C(=O)O
InChi [?]:
InChI=1/C20H19FN2O2/c1-4-17-18(20(24)25)19(14-6-8-15(21)9-7-14)22-23(17)16-10-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,15,14,2,10,17,21,18,20,9,13,11,12,16,19,8,3,4,5,23,22,6,7,24,25/E:(6,7)(8,9)(24,25)/rA:25nCCCCCNNCCCCCCCCCCCCCCFCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s5;s16;d17;s18;d19;d16s20;s19;s4;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1735 |
Area: | 534.677 |
Solvation: | -3.19338 |
Coulombic: | -37.3342 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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