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Chemical ID: 3987030
Chemical ID:
3987030
Name [?]:
3-(3,4-dichlorophenyl)-1-(3,4-dimethylphenyl)-5-ethyl-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2ccc(c(c2)C)C)c3ccc(c(c3)Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C20H18Cl2N2O2/c1-4-17-18(20(25)26)19(13-6-8-15(21)16(22)10-13)23-24(17)14-7-5-11(2)12(3)9-14/h5-10H,4H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,15,14,2,10,17,9,18,13,21,11,12,16,8,19,20,3,4,5,24,23,22,6,7,25,26/E:(25,26)/rA:26nCCCCCNNCCCCCCCCCCCCCCClClCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s5;s16;d17;s18;d19;d16s20;s20;s19;s4;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Cl2N2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3532 |
Area: | 590.398 |
Solvation: | -2.40679 |
Coulombic: | -34.472 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.16 |
LogP (Chemaxon): | 5.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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