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Chemical ID: 3986967
Chemical ID:
3986967
Name [?]:
3-(3-cyanophenyl)-1-(3,4-dimethylphenyl)-5-ethyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(c(c2)C)C)c3cccc(c3)C#N)C(=O)O
InChi [?]:
InChI=1/C21H19N3O2/c1-4-18-19(21(25)26)20(16-7-5-6-15(11-16)12-22)23-24(18)17-9-8-13(2)14(3)10-17/h5-11H,4H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,15,14,2,18,19,17,10,9,13,21,22,11,12,20,16,8,3,4,5,24,23,6,7,25,26/E:(25,26)/rA:26nCCCCCNNCCCCCCCCCCCCCCCNCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s5;s16;d17;s18;d19;d16s20;s20;t22;s4;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5033 |
Area: | 570.544 |
Solvation: | -2.76033 |
Coulombic: | -37.0394 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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