Chemical ID: 3987479

CCc1c(c(nn1c2cccc(c2)Cl)CC(C)CCCC(C)(C)O)C(=O)O
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

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Descriptor Annotations

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