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Chemical ID: 3987479
Chemical ID:
3987479
Name [?]:
1-(3-chlorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethyl-heptyl)-pyrazole-4-carboxylic acid
SMILES [?]:
CCc1c(c(nn1c2cccc(c2)Cl)CC(C)CCCC(C)(C)O)C(=O)O
InChi [?]:
InChI=1/C21H29ClN2O3/c1-5-18-19(20(25)26)17(12-14(2)8-7-11-21(3,4)27)23-24(18)16-10-6-9-15(22)13-16/h6,9-10,13-14,27H,5,7-8,11-12H2,1-4H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,17,22,23,2,10,19,18,11,9,20,15,13,16,12,8,5,3,4,25,21,14,6,7,26,27,24/E:(3,4)(25,26)/rA:27cCCCCCNNCCCCCCClCCCCCCCCCOCOO/rB:s1;s2;d3;s4;d5;s3s6;s7;s8;d9;s10;d11;d8s12;s12;s5;s15;s16;s16;s18;s19;s20;s21;s21;s21;s4;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29ClN2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4582 |
Area: | 634.581 |
Solvation: | -3.40633 |
Coulombic: | -50.3668 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 392.919 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.1 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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